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

C34H34F6N4O4 — CID 53469930

IUPACtrans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc4)ccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33F3N4O2.C2HF3O2/c1-20(36-30(40)27-18-26(27)22-5-3-2-4-6-22)19-38-15-13-25(14-16-38)39-29-12-9-23(17-28(29)37-31(39)41)21-7-10-24(11-8-21)32(33,34)35;3-2(4,5)1(6)7/h2-12,17,20,25-27H,13-16,18-19H2,1H3,(H,36,40)(H,37,41);(H,6,7)/t20-,26+,27-;/m0./s1
InChIKeyWFDBWCWMJCSPPP-YNTXNYCRSA-N
MW676.66 g/mol
LogP6.59
Rot. Bonds7

About trans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53469930) has the molecular formula C34H34F6N4O4 and a molecular weight of 676.66 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53469930
Molecular FormulaC34H34F6N4O4
Molecular Weight676.66 g/mol
Exact Mass676.25
IUPAC Nametrans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc4)ccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33F3N4O2.C2HF3O2/c1-20(36-30(40)27-18-26(27)22-5-3-2-4-6-22)19-38-15-13-25(14-16-38)39-29-12-9-23(17-28(29)37-31(39)41)21-7-10-24(11-8-21)32(33,34)35;3-2(4,5)1(6)7/h2-12,17,20,25-27H,13-16,18-19H2,1H3,(H,36,40)(H,37,41);(H,6,7)/t20-,26+,27-;/m0./s1
InChIKeyWFDBWCWMJCSPPP-YNTXNYCRSA-N
XLogP6.59
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53469930) is trans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc4)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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFDBWCWMJCSPPP-YNTXNYCRSA-N. The full InChI is InChI=1S/C32H33F3N4O2.C2HF3O2/c1-20(36-30(40)27-18-26(27)22-5-3-2-4-6-22)19-38-15-13-25(14-16-38)39-29-12-9-23(17-28(29)37-31(39)41)21-7-10-24(11-8-21)32(33,34)35;3-2(4,5)1(6)7/h2-12,17,20,25-27H,13-16,18-19H2,1H3,(H,36,40)(H,37,41);(H,6,7)/t20-,26+,27-;/m0./s1.
What are the key properties of trans-(1S,2S)-N-[(2S)-1-[4-[2-oxo-5-[4-(trifluoromethyl)phenyl]-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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 676.66 g/mol, XLogP of 6.59, 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-[2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-benzimidazol-1-yl]piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53469930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).