2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide

C26H31Cl2N5O — CID 139414605

IUPAC2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
SMILESCCc1cnc(-c2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC)[C@H](C)C4)cc3Cl)ccc2Cl)[nH]1
InChIInChI=1S/C26H31Cl2N5O/c1-5-18-13-29-25(30-18)22-11-19(7-10-23(22)27)31-26(34)21-9-8-20(12-24(21)28)32-14-16(3)33(6-2)17(4)15-32/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,29,30)(H,31,34)/t16-,17-/m1/s1
InChIKeyFMMOPHSMVNOSNX-IAGOWNOFSA-N
MW500.47 g/mol
LogP6.12
Rot. Bonds6

About 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide

2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide (PubChem CID 139414605) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
PubChem CID139414605
Molecular FormulaC26H31Cl2N5O
Molecular Weight500.47 g/mol
Exact Mass499.19
IUPAC Name2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
SMILESCCc1cnc(-c2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC)[C@H](C)C4)cc3Cl)ccc2Cl)[nH]1
InChIInChI=1S/C26H31Cl2N5O/c1-5-18-13-29-25(30-18)22-11-19(7-10-23(22)27)31-26(34)21-9-8-20(12-24(21)28)32-14-16(3)33(6-2)17(4)15-32/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,29,30)(H,31,34)/t16-,17-/m1/s1
InChIKeyFMMOPHSMVNOSNX-IAGOWNOFSA-N
XLogP6.12
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90023188
2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90030916
N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide
CID 90031318
2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031530
N-[4-chloro-3-(5-cyclopropyl-1H-imidazol-2-yl)phenyl]-3-fluoro-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031278
N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031315
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
2-chloro-N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 58006484
N-(4-chloro-3-ethylphenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 123950096
2-chloro-N-[4-chloro-3-(5-cyclohexa-1,3-dien-1-yl-1H-imidazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 71131190
N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 51496042
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 59826576

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide (CID 139414605) is 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide is CCc1cnc(-c2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC)[C@H](C)C4)cc3Cl)ccc2Cl)[nH]1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide?
The InChIKey is FMMOPHSMVNOSNX-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c1-5-18-13-29-25(30-18)22-11-19(7-10-23(22)27)31-26(34)21-9-8-20(12-24(21)28)32-14-16(3)33(6-2)17(4)15-32/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,29,30)(H,31,34)/t16-,17-/m1/s1.
What are the key properties of 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide?
2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide has a molecular weight of 500.47 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide is sourced from PubChem (CID 139414605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).