4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide

C26H35FN4O — CID 166141515

IUPAC4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
SMILESCc1ccc(C2CCN(C(=O)Nc3ccccc3N3CCN(C(C)C)CC3)CC2)c(F)c1
InChIInChI=1S/C26H35FN4O/c1-19(2)29-14-16-30(17-15-29)25-7-5-4-6-24(25)28-26(32)31-12-10-21(11-13-31)22-9-8-20(3)18-23(22)27/h4-9,18-19,21H,10-17H2,1-3H3,(H,28,32)
InChIKeyHXWJLQTYLCQISD-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.08
Rot. Bonds4

About 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide

4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide (PubChem CID 166141515) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
PubChem CID166141515
Molecular FormulaC26H35FN4O
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
SMILESCc1ccc(C2CCN(C(=O)Nc3ccccc3N3CCN(C(C)C)CC3)CC2)c(F)c1
InChIInChI=1S/C26H35FN4O/c1-19(2)29-14-16-30(17-15-29)25-7-5-4-6-24(25)28-26(32)31-12-10-21(11-13-31)22-9-8-20(3)18-23(22)27/h4-9,18-19,21H,10-17H2,1-3H3,(H,28,32)
InChIKeyHXWJLQTYLCQISD-UHFFFAOYSA-N
XLogP5.08
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide (CID 166141515) is 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide is Cc1ccc(C2CCN(C(=O)Nc3ccccc3N3CCN(C(C)C)CC3)CC2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
The InChIKey is HXWJLQTYLCQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O/c1-19(2)29-14-16-30(17-15-29)25-7-5-4-6-24(25)28-26(32)31-12-10-21(11-13-31)22-9-8-20(3)18-23(22)27/h4-9,18-19,21H,10-17H2,1-3H3,(H,28,32).
What are the key properties of 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-N-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 166141515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).