acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide

C19H28F2N2O4 — CID 155937882

IUPACacetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCC(=O)O.CCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)c(F)c2)CC[C@H]1N
InChIInChI=1S/C17H24F2N2O2.C2H4O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-13(18)14(19)8-11;1-2(3)4/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22);1H3,(H,3,4)/t12-,15+,16+;/m0./s1
InChIKeySIEOSVAHZHFQJZ-VEVZXVCZSA-N
MW386.44 g/mol
LogP2.59
Rot. Bonds6

About acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide

acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide (PubChem CID 155937882) has the molecular formula C19H28F2N2O4 and a molecular weight of 386.44 g/mol. Its IUPAC name is acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
PubChem CID155937882
Molecular FormulaC19H28F2N2O4
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC Nameacetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCC(=O)O.CCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)c(F)c2)CC[C@H]1N
InChIInChI=1S/C17H24F2N2O2.C2H4O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-13(18)14(19)8-11;1-2(3)4/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22);1H3,(H,3,4)/t12-,15+,16+;/m0./s1
InChIKeySIEOSVAHZHFQJZ-VEVZXVCZSA-N
XLogP2.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
3-amino-N-[(3,4-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 66009834
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 155495656
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(1S,3R,4R)-3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155496425
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 119698450
(1S,3R,4R)-4-amino-3-propoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 163334574
9-amino-N-[(3,4-difluorophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985269

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide (CID 155937882) is acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide is CC(=O)O.CCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)c(F)c2)CC[C@H]1N.
What is the InChIKey of acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
The InChIKey is SIEOSVAHZHFQJZ-VEVZXVCZSA-N. The full InChI is InChI=1S/C17H24F2N2O2.C2H4O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-13(18)14(19)8-11;1-2(3)4/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22);1H3,(H,3,4)/t12-,15+,16+;/m0./s1.
What are the key properties of acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide has a molecular weight of 386.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155937882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).