methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate

C22H25FN2O3 — CID 93492164

IUPACmethyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1C
InChIInChI=1S/C22H25FN2O3/c1-15-19(22(27)28-2)6-3-7-20(15)24-21(26)17-5-4-12-25(14-17)13-16-8-10-18(23)11-9-16/h3,6-11,17H,4-5,12-14H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyKYSMFNSKBCOEME-KRWDZBQOSA-N
MW384.45 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate

methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate (PubChem CID 93492164) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
PubChem CID93492164
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Namemethyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1C
InChIInChI=1S/C22H25FN2O3/c1-15-19(22(27)28-2)6-3-7-20(15)24-21(26)17-5-4-12-25(14-17)13-16-8-10-18(23)11-9-16/h3,6-11,17H,4-5,12-14H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyKYSMFNSKBCOEME-KRWDZBQOSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921645
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43919883
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 93491924
(3R)-N-[2-(tert-butylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 38100852
methyl 3-[(1-benzylpiperidine-3-carbonyl)amino]-5-fluoro-4-methylbenzoate
CID 86878973
1-[(4-fluorophenyl)methyl]-N-[2-(propylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925204
(3R)-1-[(4-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490949
(3R)-1-benzyl-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490945
(3R)-N-(2-ethyl-6-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93492077
N-(2-fluorophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43921368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate (CID 93492164) is methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)c1C.
What is the InChIKey of methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
The InChIKey is KYSMFNSKBCOEME-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15-19(22(27)28-2)6-3-7-20(15)24-21(26)17-5-4-12-25(14-17)13-16-8-10-18(23)11-9-16/h3,6-11,17H,4-5,12-14H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate?
methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate has a molecular weight of 384.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 93492164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).