(1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide

C14H23F2N3O — CID 138016483

IUPAC(1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESN[C@]12CC[C@H]1CN(C(=O)NCC1CCC(F)(F)CC1)C2
InChIInChI=1S/C14H23F2N3O/c15-14(16)5-1-10(2-6-14)7-18-12(20)19-8-11-3-4-13(11,17)9-19/h10-11H,1-9,17H2,(H,18,20)/t11-,13-/m0/s1
InChIKeyFXSSARODFVPBTC-AAEUAGOBSA-N
MW287.35 g/mol
LogP1.94
Rot. Bonds2

About (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide

(1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 138016483) has the molecular formula C14H23F2N3O and a molecular weight of 287.35 g/mol. Its IUPAC name is (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID138016483
Molecular FormulaC14H23F2N3O
Molecular Weight287.35 g/mol
Exact Mass287.18
IUPAC Name(1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESN[C@]12CC[C@H]1CN(C(=O)NCC1CCC(F)(F)CC1)C2
InChIInChI=1S/C14H23F2N3O/c15-14(16)5-1-10(2-6-14)7-18-12(20)19-8-11-3-4-13(11,17)9-19/h10-11H,1-9,17H2,(H,18,20)/t11-,13-/m0/s1
InChIKeyFXSSARODFVPBTC-AAEUAGOBSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-((4,4-Difluorocyclohexyl)methyl)imidazolidin-2-one
CID 139389018
1-[[4-(Trifluoromethyl)cyclohexyl]methyl]imidazolidin-2-one
CID 139389131
(3S)-N-ethyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 99627722
(3S)-N-ethyl-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 99627727
N-ethyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 121520127
N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 121537265
N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide
CID 122139964
(4S)-N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide
CID 124295709
(4R)-N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide
CID 124295710
(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124875538
(3S)-N-ethyl-3-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 129429906
(3S)-N-ethyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 129429907

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide (CID 138016483) is (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide is N[C@]12CC[C@H]1CN(C(=O)NCC1CCC(F)(F)CC1)C2.
What is the InChIKey of (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is FXSSARODFVPBTC-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H23F2N3O/c15-14(16)5-1-10(2-6-14)7-18-12(20)19-8-11-3-4-13(11,17)9-19/h10-11H,1-9,17H2,(H,18,20)/t11-,13-/m0/s1.
What are the key properties of (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide?
(1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 287.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-amino-N-[(4,4-difluorocyclohexyl)methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 138016483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).