4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide

C28H33ClF3N5O2 — CID 90045116

IUPAC4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCNCC1)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C28H33ClF3N5O2/c1-17(27(2,3)4)36(25(39)28(30,31)32)16-18-5-10-23-22(15-18)34-26(37(23)21-11-13-33-14-12-21)35-24(38)19-6-8-20(29)9-7-19/h5-10,15,17,21,33H,11-14,16H2,1-4H3,(H,34,35,38)/t17-/m0/s1
InChIKeyRITULHCXJOFEKR-KRWDZBQOSA-N
MW564.05 g/mol
LogP6.19
Rot. Bonds6

About 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide

4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide (PubChem CID 90045116) has the molecular formula C28H33ClF3N5O2 and a molecular weight of 564.05 g/mol. Its IUPAC name is 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide
PubChem CID90045116
Molecular FormulaC28H33ClF3N5O2
Molecular Weight564.05 g/mol
Exact Mass563.23
IUPAC Name4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCNCC1)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C28H33ClF3N5O2/c1-17(27(2,3)4)36(25(39)28(30,31)32)16-18-5-10-23-22(15-18)34-26(37(23)21-11-13-33-14-12-21)35-24(38)19-6-8-20(29)9-7-19/h5-10,15,17,21,33H,11-14,16H2,1-4H3,(H,34,35,38)/t17-/m0/s1
InChIKeyRITULHCXJOFEKR-KRWDZBQOSA-N
XLogP6.19
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.05
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[5-[[3,3-dimethylbutan-2-yl-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-4-yl)benzimidazol-2-yl]benzamide
CID 90045067
4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
CID 90044226
4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 90045212
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290686
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290719
2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045316
tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 131743444
[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid
CID 90045459
[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 118290683
4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide
CID 73330668
4-chloro-N-(1-piperidin-3-ylbenzimidazol-2-yl)benzamide
CID 90045123
N-[1-(1-aminopentan-2-yl)-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 123823332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide (CID 90045116) is 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCNCC1)C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide?
The InChIKey is RITULHCXJOFEKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H33ClF3N5O2/c1-17(27(2,3)4)36(25(39)28(30,31)32)16-18-5-10-23-22(15-18)34-26(37(23)21-11-13-33-14-12-21)35-24(38)19-6-8-20(29)9-7-19/h5-10,15,17,21,33H,11-14,16H2,1-4H3,(H,34,35,38)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide?
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide has a molecular weight of 564.05 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide is sourced from PubChem (CID 90045116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).