1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

C25H30F2N2O2 — CID 52999168

IUPAC1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2F)CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H30F2N2O2/c1-24(2,3)19-8-5-17(6-9-19)22(30)29-13-11-25(4,12-14-29)23(31)28-16-18-7-10-20(26)15-21(18)27/h5-10,15H,11-14,16H2,1-4H3,(H,28,31)
InChIKeyIHBVDGQMQYSGSH-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.82
Rot. Bonds4

About 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 52999168) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
PubChem CID52999168
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2F)CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H30F2N2O2/c1-24(2,3)19-8-5-17(6-9-19)22(30)29-13-11-25(4,12-14-29)23(31)28-16-18-7-10-20(26)15-21(18)27/h5-10,15H,11-14,16H2,1-4H3,(H,28,31)
InChIKeyIHBVDGQMQYSGSH-UHFFFAOYSA-N
XLogP4.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (CID 52999168) is 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is CC1(C(=O)NCc2ccc(F)cc2F)CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is IHBVDGQMQYSGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-24(2,3)19-8-5-17(6-9-19)22(30)29-13-11-25(4,12-14-29)23(31)28-16-18-7-10-20(26)15-21(18)27/h5-10,15H,11-14,16H2,1-4H3,(H,28,31).
What are the key properties of 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 52999168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).