(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C21H26F3N3O3 — CID 66550692

IUPAC(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(CNC(=O)C1[C@H]2CN(C3CCC(O)CC3)C[C@@H]12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O3/c22-21(23,24)12-2-1-3-13(8-12)26-18(29)9-25-20(30)19-16-10-27(11-17(16)19)14-4-6-15(28)7-5-14/h1-3,8,14-17,19,28H,4-7,9-11H2,(H,25,30)(H,26,29)/t14?,15?,16-,17+,19?
InChIKeyLQSLMKUXIDUNNQ-BFYSWAEVSA-N
MW425.45 g/mol
LogP2.24
Rot. Bonds5

About (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 66550692) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID66550692
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(CNC(=O)C1[C@H]2CN(C3CCC(O)CC3)C[C@@H]12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O3/c22-21(23,24)12-2-1-3-13(8-12)26-18(29)9-25-20(30)19-16-10-27(11-17(16)19)14-4-6-15(28)7-5-14/h1-3,8,14-17,19,28H,4-7,9-11H2,(H,25,30)(H,26,29)/t14?,15?,16-,17+,19?
InChIKeyLQSLMKUXIDUNNQ-BFYSWAEVSA-N
XLogP2.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

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Related Compounds

(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
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
2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654
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-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
CID 118349248
4-chloro-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2992727
3-(3-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912607
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate
CID 162591151

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 66550692) is (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is O=C(CNC(=O)C1[C@H]2CN(C3CCC(O)CC3)C[C@@H]12)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is LQSLMKUXIDUNNQ-BFYSWAEVSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c22-21(23,24)12-2-1-3-13(8-12)26-18(29)9-25-20(30)19-16-10-27(11-17(16)19)14-4-6-15(28)7-5-14/h1-3,8,14-17,19,28H,4-7,9-11H2,(H,25,30)(H,26,29)/t14?,15?,16-,17+,19?.
What are the key properties of (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 66550692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).