[(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone

C104H122Cl7F3N20O4 — CID 162093257

IUPAC[(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](C)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)[C@@]4(C)CCCN4)[C@H](C)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C(C)(C)C3)cc21.CC[C@@H]1CN(c2ccc3ncn(C(C)c4ccc(Cl)cc4Cl)c3c2)CCN1C(=O)[C@H]1CCCN1
InChIInChI=1S/3C26H31Cl2N5O.C26H29ClF3N5O/c1-17-15-31(11-12-32(17)25(34)26(3)9-4-10-30-26)20-6-8-23-24(14-20)33(16-29-23)18(2)21-7-5-19(27)13-22(21)28;1-17(20-8-6-18(27)13-21(20)28)32-16-30-22-9-7-19(14-24(22)32)31-11-12-33(26(2,3)15-31)25(34)23-5-4-10-29-23;1-3-19-15-31(11-12-32(19)26(34)24-5-4-10-29-24)20-7-9-23-25(14-20)33(16-30-23)17(2)21-8-6-18(27)13-22(21)28;1-16-14-33(10-11-34(16)25(36)23-4-3-9-31-23)19-6-8-22-24(13-19)35(15-32-22)17(2)20-7-5-18(27)12-21(20)26(28,29)30/h5-8,13-14,16-18,30H,4,9-12,15H2,1-3H3;6-9,13-14,16-17,23,29H,4-5,10-12,15H2,1-3H3;6-9,13-14,16-17,19,24,29H,3-5,10-12,15H2,1-2H3;5-8,12-13,15-17,23,31H,3-4,9-11,14H2,1-2H3/t17-,18?,26-;17?,23-;17?,19-,24-;16-,17?,23-/m1111/s1
InChIKeyZDWZVHRRCHINRY-JCXVEPTLSA-N
MW2021.42 g/mol
LogP20.50
Rot. Bonds17

About [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone

[(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone (PubChem CID 162093257) has the molecular formula C104H122Cl7F3N20O4 and a molecular weight of 2021.42 g/mol. Its IUPAC name is [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone
PubChem CID162093257
Molecular FormulaC104H122Cl7F3N20O4
Molecular Weight2021.42 g/mol
Exact Mass2016.77
IUPAC Name[(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](C)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)[C@@]4(C)CCCN4)[C@H](C)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C(C)(C)C3)cc21.CC[C@@H]1CN(c2ccc3ncn(C(C)c4ccc(Cl)cc4Cl)c3c2)CCN1C(=O)[C@H]1CCCN1
InChIInChI=1S/3C26H31Cl2N5O.C26H29ClF3N5O/c1-17-15-31(11-12-32(17)25(34)26(3)9-4-10-30-26)20-6-8-23-24(14-20)33(16-29-23)18(2)21-7-5-19(27)13-22(21)28;1-17(20-8-6-18(27)13-21(20)28)32-16-30-22-9-7-19(14-24(22)32)31-11-12-33(26(2,3)15-31)25(34)23-5-4-10-29-23;1-3-19-15-31(11-12-32(19)26(34)24-5-4-10-29-24)20-7-9-23-25(14-20)33(16-30-23)17(2)21-8-6-18(27)13-22(21)28;1-16-14-33(10-11-34(16)25(36)23-4-3-9-31-23)19-6-8-22-24(13-19)35(15-32-22)17(2)20-7-5-18(27)12-21(20)26(28,29)30/h5-8,13-14,16-18,30H,4,9-12,15H2,1-3H3;6-9,13-14,16-17,23,29H,4-5,10-12,15H2,1-3H3;6-9,13-14,16-17,19,24,29H,3-5,10-12,15H2,1-2H3;5-8,12-13,15-17,23,31H,3-4,9-11,14H2,1-2H3/t17-,18?,26-;17?,23-;17?,19-,24-;16-,17?,23-/m1111/s1
InChIKeyZDWZVHRRCHINRY-JCXVEPTLSA-N
XLogP20.50
TPSA213.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.42
LogP ≤ 520.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone (CID 162093257) is [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](C)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)[C@@]4(C)CCCN4)[C@H](C)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C(C)(C)C3)cc21.CC[C@@H]1CN(c2ccc3ncn(C(C)c4ccc(Cl)cc4Cl)c3c2)CCN1C(=O)[C@H]1CCCN1.
What is the InChIKey of [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone?
The InChIKey is ZDWZVHRRCHINRY-JCXVEPTLSA-N. The full InChI is InChI=1S/3C26H31Cl2N5O.C26H29ClF3N5O/c1-17-15-31(11-12-32(17)25(34)26(3)9-4-10-30-26)20-6-8-23-24(14-20)33(16-29-23)18(2)21-7-5-19(27)13-22(21)28;1-17(20-8-6-18(27)13-21(20)28)32-16-30-22-9-7-19(14-24(22)32)31-11-12-33(26(2,3)15-31)25(34)23-5-4-10-29-23;1-3-19-15-31(11-12-32(19)26(34)24-5-4-10-29-24)20-7-9-23-25(14-20)33(16-30-23)17(2)21-8-6-18(27)13-22(21)28;1-16-14-33(10-11-34(16)25(36)23-4-3-9-31-23)19-6-8-22-24(13-19)35(15-32-22)17(2)20-7-5-18(27)12-21(20)26(28,29)30/h5-8,13-14,16-18,30H,4,9-12,15H2,1-3H3;6-9,13-14,16-17,23,29H,4-5,10-12,15H2,1-3H3;6-9,13-14,16-17,19,24,29H,3-5,10-12,15H2,1-2H3;5-8,12-13,15-17,23,31H,3-4,9-11,14H2,1-2H3/t17-,18?,26-;17?,23-;17?,19-,24-;16-,17?,23-/m1111/s1.
What are the key properties of [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone?
[(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone has a molecular weight of 2021.42 g/mol, XLogP of 20.50, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2,2-dimethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-ethylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-2-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 162093257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).