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

C16H29ClF2N2O — CID 67442410

IUPACN-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride
SMILESCC1(C)[C@@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@@]1(C)N.Cl
InChIInChI=1S/C16H28F2N2O.ClH/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);1H/t12-,15-;/m1./s1
InChIKeyHJFXVEAXGMJEIX-XRZFDKQNSA-N
MW338.87 g/mol
LogP3.50
Rot. Bonds3

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

N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride (PubChem CID 67442410) has the molecular formula C16H29ClF2N2O and a molecular weight of 338.87 g/mol. Its IUPAC name is N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride
PubChem CID67442410
Molecular FormulaC16H29ClF2N2O
Molecular Weight338.87 g/mol
Exact Mass338.19
IUPAC NameN-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride
SMILESCC1(C)[C@@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@@]1(C)N.Cl
InChIInChI=1S/C16H28F2N2O.ClH/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);1H/t12-,15-;/m1./s1
InChIKeyHJFXVEAXGMJEIX-XRZFDKQNSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.87
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride (CID 67442410) is N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride is CC1(C)[C@@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@@]1(C)N.Cl.
What is the InChIKey of N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride?
The InChIKey is HJFXVEAXGMJEIX-XRZFDKQNSA-N. The full InChI is InChI=1S/C16H28F2N2O.ClH/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);1H/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;hydrochloride?
N-[[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide;hydrochloride has a molecular weight of 338.87 g/mol, XLogP of 3.50, 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;hydrochloride is sourced from PubChem (CID 67442410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).