4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide

C28H31FN2O2 — CID 170231425

IUPAC4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide
SMILESCc1ccc(C(c2ccc(F)cc2)C2CCN(C(=O)NCc3ccc(CO)cc3)CC2)cc1
InChIInChI=1S/C28H31FN2O2/c1-20-2-8-23(9-3-20)27(24-10-12-26(29)13-11-24)25-14-16-31(17-15-25)28(33)30-18-21-4-6-22(19-32)7-5-21/h2-13,25,27,32H,14-19H2,1H3,(H,30,33)
InChIKeyWAHVQQOBUVZUDH-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.38
Rot. Bonds6

About 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide

4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide (PubChem CID 170231425) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide
PubChem CID170231425
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide
SMILESCc1ccc(C(c2ccc(F)cc2)C2CCN(C(=O)NCc3ccc(CO)cc3)CC2)cc1
InChIInChI=1S/C28H31FN2O2/c1-20-2-8-23(9-3-20)27(24-10-12-26(29)13-11-24)25-14-16-31(17-15-25)28(33)30-18-21-4-6-22(19-32)7-5-21/h2-13,25,27,32H,14-19H2,1H3,(H,30,33)
InChIKeyWAHVQQOBUVZUDH-UHFFFAOYSA-N
XLogP5.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]-N-methylpiperidine-1-carboxamide
CID 19772004
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
CID 71783480
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine-1-carboxamide
CID 91918293
(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95088022
4-(3-hydroxyazetidin-1-yl)-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 162628442
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
4-(1-hydroxyethyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
CID 111437983
N-[(4-fluorophenyl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800814

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide (CID 170231425) is 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide is Cc1ccc(C(c2ccc(F)cc2)C2CCN(C(=O)NCc3ccc(CO)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is WAHVQQOBUVZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-20-2-8-23(9-3-20)27(24-10-12-26(29)13-11-24)25-14-16-31(17-15-25)28(33)30-18-21-4-6-22(19-32)7-5-21/h2-13,25,27,32H,14-19H2,1H3,(H,30,33).
What are the key properties of 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide?
4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 170231425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).