(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide

C22H30N4O2 — CID 1443906

IUPAC(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccc(C(C)(C)C)cc3)C2)n1
InChIInChI=1S/C22H30N4O2/c1-15-13-19(28-5)25-21(23-15)26-12-6-7-16(14-26)20(27)24-18-10-8-17(9-11-18)22(2,3)4/h8-11,13,16H,6-7,12,14H2,1-5H3,(H,24,27)/t16-/m0/s1
InChIKeyYFCUYUOSNZZINH-INIZCTEOSA-N
MW382.51 g/mol
LogP3.95
Rot. Bonds4

About (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 1443906) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID1443906
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccc(C(C)(C)C)cc3)C2)n1
InChIInChI=1S/C22H30N4O2/c1-15-13-19(28-5)25-21(23-15)26-12-6-7-16(14-26)20(27)24-18-10-8-17(9-11-18)22(2,3)4/h8-11,13,16H,6-7,12,14H2,1-5H3,(H,24,27)/t16-/m0/s1
InChIKeyYFCUYUOSNZZINH-INIZCTEOSA-N
XLogP3.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443903
(3S)-N-(4-tert-butylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452724
N-(4-tert-butylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223412
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443854
1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 112634329
(3S)-1-(4-methoxy-6-methylpyrimidin-2-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 1443860
1-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3224330
(3R)-N-[(2S)-butan-2-yl]-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436060
(3R)-1-(4-methoxy-6-methylpyrimidin-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7436064
1-(4-methoxy-6-methylpyrimidin-2-yl)-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 649779
N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224267

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 1443906) is (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide is COc1cc(C)nc(N2CCC[C@H](C(=O)Nc3ccc(C(C)(C)C)cc3)C2)n1.
What is the InChIKey of (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is YFCUYUOSNZZINH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15-13-19(28-5)25-21(23-15)26-12-6-7-16(14-26)20(27)24-18-10-8-17(9-11-18)22(2,3)4/h8-11,13,16H,6-7,12,14H2,1-5H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 1443906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).