cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide

C30H34F5NO — CID 159948286

IUPACcis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
SMILESCC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@@H](CC3CCC(=Cc4ccccc4)CC3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F5NO/c1-29(31,32)26-16-24(17-27(18-26)30(33,34)35)19-36-28(37)25-12-11-23(15-25)14-22-9-7-21(8-10-22)13-20-5-3-2-4-6-20/h2-6,13,16-18,22-23,25H,7-12,14-15,19H2,1H3,(H,36,37)/b21-13-/t22?,23-,25-/m0/s1
InChIKeyNQJHPJSYYBIXKT-WYJVHTQJSA-N
MW519.60 g/mol
LogP8.51
Rot. Bonds7

About cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide

cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 159948286) has the molecular formula C30H34F5NO and a molecular weight of 519.60 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
PubChem CID159948286
Molecular FormulaC30H34F5NO
Molecular Weight519.60 g/mol
Exact Mass519.26
IUPAC Namecis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
SMILESCC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@@H](CC3CCC(=Cc4ccccc4)CC3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F5NO/c1-29(31,32)26-16-24(17-27(18-26)30(33,34)35)19-36-28(37)25-12-11-23(15-25)14-22-9-7-21(8-10-22)13-20-5-3-2-4-6-20/h2-6,13,16-18,22-23,25H,7-12,14-15,19H2,1H3,(H,36,37)/b21-13-/t22?,23-,25-/m0/s1
InChIKeyNQJHPJSYYBIXKT-WYJVHTQJSA-N
XLogP8.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
CID 143080625
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylidenecyclopentane-1-carboxamide
CID 59888732
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
CID 118342893
acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
CID 142976775
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
cis-(1S,3R)-N-[[3-[(E)-(methyldiazenyl)methyliminomethyl]-5-(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
CID 142976918
cis-(1S,3R)-3-amino-N-[2-[3-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 56918619
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
2-methyl-N-(2-methyl-2-phenylpropyl)piperidine-4-carboxamide
CID 106739532

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide (CID 159948286) is cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide is CC(F)(F)c1cc(CNC(=O)[C@H]2CC[C@@H](CC3CCC(=Cc4ccccc4)CC3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is NQJHPJSYYBIXKT-WYJVHTQJSA-N. The full InChI is InChI=1S/C30H34F5NO/c1-29(31,32)26-16-24(17-27(18-26)30(33,34)35)19-36-28(37)25-12-11-23(15-25)14-22-9-7-21(8-10-22)13-20-5-3-2-4-6-20/h2-6,13,16-18,22-23,25H,7-12,14-15,19H2,1H3,(H,36,37)/b21-13-/t22?,23-,25-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide?
cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(4-benzylidenecyclohexyl)methyl]-N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 159948286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).