(1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C14H21F3N2O2 — CID 90019983

IUPAC(1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOC1(C(F)(F)F)CCCC(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2)C1
InChIInChI=1S/C14H21F3N2O2/c1-21-13(14(15,16)17)4-2-3-9(7-13)18-12(20)11-6-8-5-10(8)19-11/h8-11,19H,2-7H2,1H3,(H,18,20)/t8-,9?,10-,11+,13?/m1/s1
InChIKeySDHXGNMZIOYTLR-ZMZJUVBNSA-N
MW306.33 g/mol
LogP1.74
Rot. Bonds3

About (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 90019983) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID90019983
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name(1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOC1(C(F)(F)F)CCCC(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2)C1
InChIInChI=1S/C14H21F3N2O2/c1-21-13(14(15,16)17)4-2-3-9(7-13)18-12(20)11-6-8-5-10(8)19-11/h8-11,19H,2-7H2,1H3,(H,18,20)/t8-,9?,10-,11+,13?/m1/s1
InChIKeySDHXGNMZIOYTLR-ZMZJUVBNSA-N
XLogP1.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 90019983) is (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COC1(C(F)(F)F)CCCC(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2)C1.
What is the InChIKey of (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SDHXGNMZIOYTLR-ZMZJUVBNSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-21-13(14(15,16)17)4-2-3-9(7-13)18-12(20)11-6-8-5-10(8)19-11/h8-11,19H,2-7H2,1H3,(H,18,20)/t8-,9?,10-,11+,13?/m1/s1.
What are the key properties of (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[3-methoxy-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 90019983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).