[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone

C38H38F9N3O2 — CID 22947889

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H38F9N3O2/c39-36(40,41)28-10-8-25(9-11-28)20-32-24-31(12-17-50(32)33(51)26-21-29(37(42,43)44)23-30(22-26)38(45,46)47)48-18-13-35(14-19-48,27-6-2-1-3-7-27)34(52)49-15-4-5-16-49/h1-3,6-11,21-23,31-32H,4-5,12-20,24H2/t31-,32+/m0/s1
InChIKeyNOSXPWAFWFCCPM-AJQTZOPKSA-N
MW739.72 g/mol
LogP8.62
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone (PubChem CID 22947889) has the molecular formula C38H38F9N3O2 and a molecular weight of 739.72 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
PubChem CID22947889
Molecular FormulaC38H38F9N3O2
Molecular Weight739.72 g/mol
Exact Mass739.28
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H38F9N3O2/c39-36(40,41)28-10-8-25(9-11-28)20-32-24-31(12-17-50(32)33(51)26-21-29(37(42,43)44)23-30(22-26)38(45,46)47)48-18-13-35(14-19-48,27-6-2-1-3-7-27)34(52)49-15-4-5-16-49/h1-3,6-11,21-23,31-32H,4-5,12-20,24H2/t31-,32+/m0/s1
InChIKeyNOSXPWAFWFCCPM-AJQTZOPKSA-N
XLogP8.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.72
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 58603183
[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
CID 87502508
1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
CID 18319943
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 10326939
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 10462049
[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 87733330
[2-benzyl-4-[4-[1-(4,5-dihydroimidazole-1-carbonyl)piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 154541470
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone
CID 58603182
[(2R)-2-benzyl-4-[4-(1-thiophen-2-ylsulfonylazetidin-3-yl)piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87732570
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone (CID 22947889) is [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C[C@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The InChIKey is NOSXPWAFWFCCPM-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H38F9N3O2/c39-36(40,41)28-10-8-25(9-11-28)20-32-24-31(12-17-50(32)33(51)26-21-29(37(42,43)44)23-30(22-26)38(45,46)47)48-18-13-35(14-19-48,27-6-2-1-3-7-27)34(52)49-15-4-5-16-49/h1-3,6-11,21-23,31-32H,4-5,12-20,24H2/t31-,32+/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone has a molecular weight of 739.72 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 22947889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).