trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C33H33F5N4O4 — CID 53469934

IUPACtrans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3cc(-c4ccc(F)c(F)c4)ccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32F2N4O2.C2HF3O2/c1-19(34-30(38)25-17-24(25)20-5-3-2-4-6-20)18-36-13-11-23(12-14-36)37-29-10-8-22(16-28(29)35-31(37)39)21-7-9-26(32)27(33)15-21;3-2(4,5)1(6)7/h2-10,15-16,19,23-25H,11-14,17-18H2,1H3,(H,34,38)(H,35,39);(H,6,7)/t19-,24+,25-;/m0./s1
InChIKeyRAKCSRNUISHKMK-ILDOKPNLSA-N
MW644.64 g/mol
LogP5.85
Rot. Bonds7

About trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53469934) has the molecular formula C33H33F5N4O4 and a molecular weight of 644.64 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53469934
Molecular FormulaC33H33F5N4O4
Molecular Weight644.64 g/mol
Exact Mass644.24
IUPAC Nametrans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3cc(-c4ccc(F)c(F)c4)ccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H32F2N4O2.C2HF3O2/c1-19(34-30(38)25-17-24(25)20-5-3-2-4-6-20)18-36-13-11-23(12-14-36)37-29-10-8-22(16-28(29)35-31(37)39)21-7-9-26(32)27(33)15-21;3-2(4,5)1(6)7/h2-10,15-16,19,23-25H,11-14,17-18H2,1H3,(H,34,38)(H,35,39);(H,6,7)/t19-,24+,25-;/m0./s1
InChIKeyRAKCSRNUISHKMK-ILDOKPNLSA-N
XLogP5.85
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1R,2R)-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-2-phenylcyclopropanecarboxamide
CID 25105706
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
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 59751675
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
N-{3-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin-1-yl]-propyl}-2,2-diphenyl-acetamide
CID 10790461
3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)-1-((1S,2R,5S)-5-(2-oxoindolin-5-yl)bicyclo[3.1.0]hexan-2-yl)urea
CID 44414606
(1R,2R)-N-[(2S)-1-[4-(4-fluoranyl-2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenyl-cyclopropane-1-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid
CID 44573806
3,4-difluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 53300648
2,6-difluoro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 53300676
trans-(1R,2R)-N-[2-[2-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 118722108
(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide
CID 175670663
N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 53300645

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53469934) is trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(-c4ccc(F)c(F)c4)ccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RAKCSRNUISHKMK-ILDOKPNLSA-N. The full InChI is InChI=1S/C31H32F2N4O2.C2HF3O2/c1-19(34-30(38)25-17-24(25)20-5-3-2-4-6-20)18-36-13-11-23(12-14-36)37-29-10-8-22(16-28(29)35-31(37)39)21-7-9-26(32)27(33)15-21;3-2(4,5)1(6)7/h2-10,15-16,19,23-25H,11-14,17-18H2,1H3,(H,34,38)(H,35,39);(H,6,7)/t19-,24+,25-;/m0./s1.
What are the key properties of trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.64 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S)-1-[4-[5-(3,4-difluorophenyl)-2-oxo-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53469934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).