(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C25H27N5O4S — CID 30840938

IUPAC(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H27N5O4S/c1-17-14-20(28-24(32)19-7-4-13-30(16-19)25-26-11-5-12-27-25)9-10-22(17)29-23(31)18-6-3-8-21(15-18)35(2,33)34/h3,5-6,8-12,14-15,19H,4,7,13,16H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyNDQJZHGSBZQKPF-LJQANCHMSA-N
MW493.59 g/mol
LogP3.30
Rot. Bonds6

About (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 30840938) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID30840938
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H27N5O4S/c1-17-14-20(28-24(32)19-7-4-13-30(16-19)25-26-11-5-12-27-25)9-10-22(17)29-23(31)18-6-3-8-21(15-18)35(2,33)34/h3,5-6,8-12,14-15,19H,4,7,13,16H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyNDQJZHGSBZQKPF-LJQANCHMSA-N
XLogP3.30
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134053965
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-3-methylsulfonylbenzamide
CID 55711603
N-[2-chloro-4-(cyclopentanecarbonylamino)phenyl]-3-methylsulfonylbenzamide
CID 24667735
N-(2,3-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221264
(3R)-N-(3-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51686412
N-(3-acetamido-4-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47023979
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 46542213
(3S)-N-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 25352704
N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55577216
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 30840938) is (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is Cc1cc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is NDQJZHGSBZQKPF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-17-14-20(28-24(32)19-7-4-13-30(16-19)25-26-11-5-12-27-25)9-10-22(17)29-23(31)18-6-3-8-21(15-18)35(2,33)34/h3,5-6,8-12,14-15,19H,4,7,13,16H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1.
What are the key properties of (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 30840938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).