N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C25H29ClN4O — CID 24790786

IUPACN-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1
InChIInChI=1S/C25H29ClN4O/c1-18(2)30-17-19(15-27-30)16-29-11-9-20(10-12-29)25(31)28-24-8-4-6-22(14-24)21-5-3-7-23(26)13-21/h3-8,13-15,17-18,20H,9-12,16H2,1-2H3,(H,28,31)
InChIKeyWQVWVOQQWVSDKX-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.64
Rot. Bonds6

About N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 24790786) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID24790786
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC NameN-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1
InChIInChI=1S/C25H29ClN4O/c1-18(2)30-17-19(15-27-30)16-29-11-9-20(10-12-29)25(31)28-24-8-4-6-22(14-24)21-5-3-7-23(26)13-21/h3-8,13-15,17-18,20H,9-12,16H2,1-2H3,(H,28,31)
InChIKeyWQVWVOQQWVSDKX-UHFFFAOYSA-N
XLogP5.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 24790786) is N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1.
What is the InChIKey of N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is WQVWVOQQWVSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18(2)30-17-19(15-27-30)16-29-11-9-20(10-12-29)25(31)28-24-8-4-6-22(14-24)21-5-3-7-23(26)13-21/h3-8,13-15,17-18,20H,9-12,16H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 436.99 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)phenyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 24790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).