N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C21H26F4N2O2 — CID 66775832

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)C1C2CN(CC3(O)CCCCC3)CC21
InChIInChI=1S/C21H26F4N2O2/c22-17-5-4-13(8-16(17)21(23,24)25)9-26-19(28)18-14-10-27(11-15(14)18)12-20(29)6-2-1-3-7-20/h4-5,8,14-15,18,29H,1-3,6-7,9-12H2,(H,26,28)
InChIKeyDKXFAGOFINONDO-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.33
Rot. Bonds5

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 66775832) has the molecular formula C21H26F4N2O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID66775832
Molecular FormulaC21H26F4N2O2
Molecular Weight414.44 g/mol
Exact Mass414.19
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)C1C2CN(CC3(O)CCCCC3)CC21
InChIInChI=1S/C21H26F4N2O2/c22-17-5-4-13(8-16(17)21(23,24)25)9-26-19(28)18-14-10-27(11-15(14)18)12-20(29)6-2-1-3-7-20/h4-5,8,14-15,18,29H,1-3,6-7,9-12H2,(H,26,28)
InChIKeyDKXFAGOFINONDO-UHFFFAOYSA-N
XLogP3.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 66775832) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1C2CN(CC3(O)CCCCC3)CC21.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is DKXFAGOFINONDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N2O2/c22-17-5-4-13(8-16(17)21(23,24)25)9-26-19(28)18-14-10-27(11-15(14)18)12-20(29)6-2-1-3-7-20/h4-5,8,14-15,18,29H,1-3,6-7,9-12H2,(H,26,28).
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 66775832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).