acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide

C17H25FN2O4 — CID 155972271

IUPACacetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)O.CN(Cc1ccccc1F)C(=O)[C@H]1CC[C@@H](N)[C@H](O)C1
InChIInChI=1S/C15H21FN2O2.C2H4O2/c1-18(9-11-4-2-3-5-12(11)16)15(20)10-6-7-13(17)14(19)8-10;1-2(3)4/h2-5,10,13-14,19H,6-9,17H2,1H3;1H3,(H,3,4)/t10-,13+,14+;/m0./s1
InChIKeyMAFHQYCYGPBNGR-FNTFGLBHSA-N
MW340.40 g/mol
LogP1.36
Rot. Bonds3

About acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide

acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide (PubChem CID 155972271) has the molecular formula C17H25FN2O4 and a molecular weight of 340.40 g/mol. Its IUPAC name is acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
PubChem CID155972271
Molecular FormulaC17H25FN2O4
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Nameacetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)O.CN(Cc1ccccc1F)C(=O)[C@H]1CC[C@@H](N)[C@H](O)C1
InChIInChI=1S/C15H21FN2O2.C2H4O2/c1-18(9-11-4-2-3-5-12(11)16)15(20)10-6-7-13(17)14(19)8-10;1-2(3)4/h2-5,10,13-14,19H,6-9,17H2,1H3;1H3,(H,3,4)/t10-,13+,14+;/m0./s1
InChIKeyMAFHQYCYGPBNGR-FNTFGLBHSA-N
XLogP1.36
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155919154
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124557491
2-amino-N-[(2-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682173
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 55401435
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
(1S,3S,4S)-3-amino-4-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 155940113
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 77091258
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
N-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 42890905
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155971944

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide (CID 155972271) is acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide is CC(=O)O.CN(Cc1ccccc1F)C(=O)[C@H]1CC[C@@H](N)[C@H](O)C1.
What is the InChIKey of acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is MAFHQYCYGPBNGR-FNTFGLBHSA-N. The full InChI is InChI=1S/C15H21FN2O2.C2H4O2/c1-18(9-11-4-2-3-5-12(11)16)15(20)10-6-7-13(17)14(19)8-10;1-2(3)4/h2-5,10,13-14,19H,6-9,17H2,1H3;1H3,(H,3,4)/t10-,13+,14+;/m0./s1.
What are the key properties of acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide?
acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 1.36, 3 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-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 155972271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).