N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C21H25F3N4O2 — CID 99758851

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O2/c1-13(15-4-6-17(30-3)7-5-15)25-20(29)16-8-10-28(11-9-16)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12-13,16H,8-11H2,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyLQARMMFPWGAURO-ZDUSSCGKSA-N
MW422.45 g/mol
LogP3.91
Rot. Bonds5

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 99758851) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID99758851
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O2/c1-13(15-4-6-17(30-3)7-5-15)25-20(29)16-8-10-28(11-9-16)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12-13,16H,8-11H2,1-3H3,(H,25,29)/t13-/m0/s1
InChIKeyLQARMMFPWGAURO-ZDUSSCGKSA-N
XLogP3.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylcyclohexyl)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892478
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 102549339
(2R)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2-phenoxypropanamide
CID 99754105
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 97105682
1-(1,3-benzothiazol-2-yl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3222659
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314
1-(3,4-dimethoxybenzoyl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132667894
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 95101565

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 99758851) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc([C@H](C)NC(=O)C2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is LQARMMFPWGAURO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-13(15-4-6-17(30-3)7-5-15)25-20(29)16-8-10-28(11-9-16)19-12-18(21(22,23)24)26-14(2)27-19/h4-7,12-13,16H,8-11H2,1-3H3,(H,25,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 99758851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).