N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide

C16H28F2N2O — CID 67442411

IUPACN-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC1(C)[C@@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@@]1(C)N
InChIInChI=1S/C16H28F2N2O/c1-14(2)12(6-7-15(14,3)19)10-20-13(21)11-4-8-16(17,18)9-5-11/h11-12H,4-10,19H2,1-3H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyBUBFIEYSMFWOSY-IUODEOHRSA-N
MW302.41 g/mol
LogP3.08
Rot. Bonds3

About N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide

N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 67442411) has the molecular formula C16H28F2N2O and a molecular weight of 302.41 g/mol. Its IUPAC name is N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID67442411
Molecular FormulaC16H28F2N2O
Molecular Weight302.41 g/mol
Exact Mass302.22
IUPAC NameN-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC1(C)[C@@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@@]1(C)N
InChIInChI=1S/C16H28F2N2O/c1-14(2)12(6-7-15(14,3)19)10-20-13(21)11-4-8-16(17,18)9-5-11/h11-12H,4-10,19H2,1-3H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyBUBFIEYSMFWOSY-IUODEOHRSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide (CID 67442411) is N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide is CC1(C)[C@@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@@]1(C)N.
What is the InChIKey of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is BUBFIEYSMFWOSY-IUODEOHRSA-N. The full InChI is InChI=1S/C16H28F2N2O/c1-14(2)12(6-7-15(14,3)19)10-20-13(21)11-4-8-16(17,18)9-5-11/h11-12H,4-10,19H2,1-3H3,(H,20,21)/t12-,15-/m1/s1.
What are the key properties of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 302.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 67442411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).