trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid

C17H22FNO3 — CID 124552997

IUPACtrans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](c1ccccc1F)N(C)C(=O)[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H22FNO3/c1-11(14-8-3-4-9-15(14)18)19(2)16(20)12-6-5-7-13(10-12)17(21)22/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyQUNKEZSMBNOLRJ-AGIUHOORSA-N
MW307.36 g/mol
LogP3.24
Rot. Bonds4

About trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124552997) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124552997
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Nametrans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](c1ccccc1F)N(C)C(=O)[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H22FNO3/c1-11(14-8-3-4-9-15(14)18)19(2)16(20)12-6-5-7-13(10-12)17(21)22/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyQUNKEZSMBNOLRJ-AGIUHOORSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124778911
cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 129466151
(3R)-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-methylpiperidine-3-carboxamide
CID 93370008
3-[1-(2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066344
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124557491
8,8-difluoro-N-[1-(2-fluorophenyl)ethyl]-N-methyldispiro[2.0.34.13]octane-6-carboxamide
CID 167767344
N-[1-(2-fluorophenyl)ethyl]-N-methylazepane-1-carboxamide
CID 116655796
N-[1-(2-fluorophenyl)ethyl]-N-methylpiperidine-1-carboxamide
CID 115589121
N-[1-(2-fluorophenyl)ethyl]-N-methylcyclohexanecarboximidamide
CID 63181963
1-benzyl-N-[1-(2-fluorophenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 86925371
3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55234824
(2S,4S)-N-[1-(2-chlorophenyl)ethyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120621637

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 124552997) is trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid is C[C@H](c1ccccc1F)N(C)C(=O)[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QUNKEZSMBNOLRJ-AGIUHOORSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11(14-8-3-4-9-15(14)18)19(2)16(20)12-6-5-7-13(10-12)17(21)22/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,21,22)/t11-,12+,13+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124552997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).