4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

C29H30F3N3O2 — CID 158682644

IUPAC4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESN#Cc1ccc(C2CCC(N3C[C@@H]4C(C(=O)CCC(=O)Nc5cccc(C(F)(F)F)c5)[C@@H]4C3)CC2)cc1
InChIInChI=1S/C29H30F3N3O2/c30-29(31,32)21-2-1-3-22(14-21)34-27(37)13-12-26(36)28-24-16-35(17-25(24)28)23-10-8-20(9-11-23)19-6-4-18(15-33)5-7-19/h1-7,14,20,23-25,28H,8-13,16-17H2,(H,34,37)/t20?,23?,24-,25+,28?
InChIKeyIFIGGYXCNCQFCZ-ISUCGVGJSA-N
MW509.57 g/mol
LogP5.77
Rot. Bonds7

About 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 158682644) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID158682644
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESN#Cc1ccc(C2CCC(N3C[C@@H]4C(C(=O)CCC(=O)Nc5cccc(C(F)(F)F)c5)[C@@H]4C3)CC2)cc1
InChIInChI=1S/C29H30F3N3O2/c30-29(31,32)21-2-1-3-22(14-21)34-27(37)13-12-26(36)28-24-16-35(17-25(24)28)23-10-8-20(9-11-23)19-6-4-18(15-33)5-7-19/h1-7,14,20,23-25,28H,8-13,16-17H2,(H,34,37)/t20?,23?,24-,25+,28?
InChIKeyIFIGGYXCNCQFCZ-ISUCGVGJSA-N
XLogP5.77
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide with MolForge

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Related Compounds

4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
CID 158048196
4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
CID 159067134
N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
CID 161129365
(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550692
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
CID 159204984
4-(4-cyanophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4830603
4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
CID 124632173
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
(5R)-3-cyclopenta-2,4-dien-1-yl-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550061
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (CID 158682644) is 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide is N#Cc1ccc(C2CCC(N3C[C@@H]4C(C(=O)CCC(=O)Nc5cccc(C(F)(F)F)c5)[C@@H]4C3)CC2)cc1.
What is the InChIKey of 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is IFIGGYXCNCQFCZ-ISUCGVGJSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c30-29(31,32)21-2-1-3-22(14-21)34-27(37)13-12-26(36)28-24-16-35(17-25(24)28)23-10-8-20(9-11-23)19-6-4-18(15-33)5-7-19/h1-7,14,20,23-25,28H,8-13,16-17H2,(H,34,37)/t20?,23?,24-,25+,28?.
What are the key properties of 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 509.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 158682644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).