(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide

C25H32FN3O — CID 94021500

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H32FN3O/c26-23-10-6-21(7-11-23)18-28-14-4-5-22(19-28)25(30)27-17-20-8-12-24(13-9-20)29-15-2-1-3-16-29/h6-13,22H,1-5,14-19H2,(H,27,30)/t22-/m0/s1
InChIKeyJYOAJILIOUJICK-QFIPXVFZSA-N
MW409.55 g/mol
LogP4.34
Rot. Bonds6

About (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94021500) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID94021500
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H32FN3O/c26-23-10-6-21(7-11-23)18-28-14-4-5-22(19-28)25(30)27-17-20-8-12-24(13-9-20)29-15-2-1-3-16-29/h6-13,22H,1-5,14-19H2,(H,27,30)/t22-/m0/s1
InChIKeyJYOAJILIOUJICK-QFIPXVFZSA-N
XLogP4.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorobenzoyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 55657080
N-[[4-(diethylamino)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133210494
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46774647
1-(4-fluorobenzoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55454977
1-[(4-fluorophenyl)methyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133204271
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
(3R)-1-[(4-fluorophenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 94022035
1-[[3-(2,4-difluorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 134801935
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
N-(2-cyclohexylsulfanylethyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922931

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide (CID 94021500) is (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JYOAJILIOUJICK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32FN3O/c26-23-10-6-21(7-11-23)18-28-14-4-5-22(19-28)25(30)27-17-20-8-12-24(13-9-20)29-15-2-1-3-16-29/h6-13,22H,1-5,14-19H2,(H,27,30)/t22-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94021500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).