trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H31F3N4O4 — CID 53469952

IUPACtrans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C2HF3O2/c1-27-22-9-5-6-10-23(22)29(25(27)31)19-11-14-28(15-12-19)16-13-26-24(30)21-17-20(21)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-10,19-21H,11-17H2,1H3,(H,26,30);(H,6,7)/t20-,21+;/m1./s1
InChIKeyYKUGXSSWOQXYAB-BHDTVMLSSA-N
MW532.56 g/mol
LogP3.53
Rot. Bonds6

About trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53469952) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53469952
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Nametrans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C2HF3O2/c1-27-22-9-5-6-10-23(22)29(25(27)31)19-11-14-28(15-12-19)16-13-26-24(30)21-17-20(21)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-10,19-21H,11-17H2,1H3,(H,26,30);(H,6,7)/t20-,21+;/m1./s1
InChIKeyYKUGXSSWOQXYAB-BHDTVMLSSA-N
XLogP3.53
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R)-N-((S)-1-(4-(5-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide
CID 44573131
3,4-Difluoro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 25105698
(1R,2R)-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-2-phenylcyclopropanecarboxamide
CID 25105706
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300679
4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
CID 145704745
cis-(1R,2S)-N-[(2S)-1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 74763829
racemic trans-N-((S)-1-(4-(6-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide
CID 44573191
4-fluoro-N-(2-(4-(5-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 44573689
3,4-difluoro-N-(2-(4-(6-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 44573728
(S)-4-fluoro-N-(1-(4-(4-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)benzamide
CID 44573768
(S)-3,4-difluoro-N-(1-(4-(4-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)benzamide
CID 44573769
(S)-4-fluoro-N-(1-(4-(5-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)benzamide
CID 44573807

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53469952) is trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YKUGXSSWOQXYAB-BHDTVMLSSA-N. The full InChI is InChI=1S/C25H30N4O2.C2HF3O2/c1-27-22-9-5-6-10-23(22)29(25(27)31)19-11-14-28(15-12-19)16-13-26-24(30)21-17-20(21)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-10,19-21H,11-17H2,1H3,(H,26,30);(H,6,7)/t20-,21+;/m1./s1.
What are the key properties of trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53469952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).