(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide

C26H27FN4O2 — CID 38100346

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN4O2/c27-22-11-9-19(10-12-22)17-31-14-4-6-21(18-31)25(32)30-24-8-2-1-7-23(24)26(33)29-16-20-5-3-13-28-15-20/h1-3,5,7-13,15,21H,4,6,14,16-18H2,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyXTSOEJJPQUAFQW-NRFANRHFSA-N
MW446.53 g/mol
LogP4.00
Rot. Bonds7

About (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 38100346) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
PubChem CID38100346
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN4O2/c27-22-11-9-19(10-12-22)17-31-14-4-6-21(18-31)25(32)30-24-8-2-1-7-23(24)26(33)29-16-20-5-3-13-28-15-20/h1-3,5,7-13,15,21H,4,6,14,16-18H2,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyXTSOEJJPQUAFQW-NRFANRHFSA-N
XLogP4.00
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925587
1-[(2-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925593
1-[(2,4-dichlorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925588
1-[(4-chlorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 45008188
1-[(4-fluorophenyl)methyl]-N-[2-(propylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925204
N-[2-(benzylcarbamoyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43923445
(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
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43932561
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 38097501
(3R)-1-[(4-fluorophenyl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 38097496
1-[(3,4-dichlorophenyl)methyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923526

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 38100346) is (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide is O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is XTSOEJJPQUAFQW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FN4O2/c27-22-11-9-19(10-12-22)17-31-14-4-6-21(18-31)25(32)30-24-8-2-1-7-23(24)26(33)29-16-20-5-3-13-28-15-20/h1-3,5,7-13,15,21H,4,6,14,16-18H2,(H,29,33)(H,30,32)/t21-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 38100346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).