(3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide

C25H30FN3O2 — CID 129074399

IUPAC(3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(N3CCCCC3)c2)C1
InChIInChI=1S/C25H30FN3O2/c1-18-8-5-12-22(26)23(18)25(31)29-15-7-9-19(17-29)24(30)27-20-10-6-11-21(16-20)28-13-3-2-4-14-28/h5-6,8,10-12,16,19H,2-4,7,9,13-15,17H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyQAGIOLDXZXJEIP-IBGZPJMESA-N
MW423.53 g/mol
LogP4.62
Rot. Bonds4

About (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide

(3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 129074399) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide
PubChem CID129074399
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(N3CCCCC3)c2)C1
InChIInChI=1S/C25H30FN3O2/c1-18-8-5-12-22(26)23(18)25(31)29-15-7-9-19(17-29)24(30)27-20-10-6-11-21(16-20)28-13-3-2-4-14-28/h5-6,8,10-12,16,19H,2-4,7,9,13-15,17H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyQAGIOLDXZXJEIP-IBGZPJMESA-N
XLogP4.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-tert-butylphenyl)-1-(2-fluoro-6-hydroxybenzoyl)piperidine-3-carboxamide
CID 121382012
1-(4-deuterio-2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 155753916
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(3R)-N-(3-fluorophenyl)-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 94082579
(3R)-1-N-(3-methylphenyl)-3-N-(2-methyl-4-pyrrolidin-1-ylphenyl)piperidine-1,3-dicarboxamide
CID 51962441
N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 60928576
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315
(3S)-1-acetyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 9068167
1-(2-bromo-6-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103733703
ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50804505
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide (CID 129074399) is (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(N3CCCCC3)c2)C1.
What is the InChIKey of (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide?
The InChIKey is QAGIOLDXZXJEIP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-18-8-5-12-22(26)23(18)25(31)29-15-7-9-19(17-29)24(30)27-20-10-6-11-21(16-20)28-13-3-2-4-14-28/h5-6,8,10-12,16,19H,2-4,7,9,13-15,17H2,1H3,(H,27,30)/t19-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide?
(3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-piperidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 129074399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).