(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C26H27FN4O2 — CID 92592056

IUPAC(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C26H27FN4O2/c1-2-30-25(33)26(14-20-7-3-4-10-23(20)21-15-28-18-29-16-21)11-6-12-31(17-26)24(32)19-8-5-9-22(27)13-19/h3-5,7-10,13,15-16,18H,2,6,11-12,14,17H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeySQPLGASVPXYGPK-SANMLTNESA-N
MW446.53 g/mol
LogP3.88
Rot. Bonds6

About (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92592056) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92592056
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C26H27FN4O2/c1-2-30-25(33)26(14-20-7-3-4-10-23(20)21-15-28-18-29-16-21)11-6-12-31(17-26)24(32)19-8-5-9-22(27)13-19/h3-5,7-10,13,15-16,18H,2,6,11-12,14,17H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeySQPLGASVPXYGPK-SANMLTNESA-N
XLogP3.88
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104
(3S)-N-ethyl-1-(pyridine-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592082
(3R)-N-ethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592049
(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591956
(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579909
(3S)-1-(3-fluorobenzoyl)-3-[(2-phenylphenyl)methyl]piperidine-3-carboxamide
CID 92575766
(3R)-N-ethyl-3-[[3-(3-fluorophenyl)phenyl]methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 92592125
N-ethyl-1-(1H-pyrazole-5-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231842
(3S)-N-ethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 124910036
N-ethyl-1-(3-methylbutanoyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231829
(3R)-N-ethyl-3-[(2-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585170

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92592056) is (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccc(F)c2)C1.
What is the InChIKey of (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is SQPLGASVPXYGPK-SANMLTNESA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-2-30-25(33)26(14-20-7-3-4-10-23(20)21-15-28-18-29-16-21)11-6-12-31(17-26)24(32)19-8-5-9-22(27)13-19/h3-5,7-10,13,15-16,18H,2,6,11-12,14,17H2,1H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).