trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C29H35F3N4O4 — CID 53469972

IUPACtrans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-18(2)24(28-26(32)22-16-21(22)19-8-4-3-5-9-19)17-30-14-12-20(13-15-30)31-25-11-7-6-10-23(25)29-27(31)33;3-2(4,5)1(6)7/h3-11,18,20-22,24H,12-17H2,1-2H3,(H,28,32)(H,29,33);(H,6,7)/t21-,22+,24+;/m0./s1
InChIKeyQGIGLPLDXOJQSQ-ASEJRGIKSA-N
MW560.62 g/mol
LogP4.54
Rot. Bonds7

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

trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53469972) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53469972
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Nametrans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-18(2)24(28-26(32)22-16-21(22)19-8-4-3-5-9-19)17-30-14-12-20(13-15-30)31-25-11-7-6-10-23(25)29-27(31)33;3-2(4,5)1(6)7/h3-11,18,20-22,24H,12-17H2,1-2H3,(H,28,32)(H,29,33);(H,6,7)/t21-,22+,24+;/m0./s1
InChIKeyQGIGLPLDXOJQSQ-ASEJRGIKSA-N
XLogP4.54
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53469972) is trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGIGLPLDXOJQSQ-ASEJRGIKSA-N. The full InChI is InChI=1S/C27H34N4O2.C2HF3O2/c1-18(2)24(28-26(32)22-16-21(22)19-8-4-3-5-9-19)17-30-14-12-20(13-15-30)31-25-11-7-6-10-23(25)29-27(31)33;3-2(4,5)1(6)7/h3-11,18,20-22,24H,12-17H2,1-2H3,(H,28,32)(H,29,33);(H,6,7)/t21-,22+,24+;/m0./s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53469972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).