(3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide

C18H18F3N3O2S — CID 129481169

IUPAC(3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide
SMILESCc1nc(NC(=O)[C@]2(C)CCC(=O)NC2)sc1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18F3N3O2S/c1-9-12(7-10-3-4-11(19)15(21)14(10)20)27-17(23-9)24-16(26)18(2)6-5-13(25)22-8-18/h3-4H,5-8H2,1-2H3,(H,22,25)(H,23,24,26)/t18-/m1/s1
InChIKeyQHVOOQREHVENGS-GOSISDBHSA-N
MW397.42 g/mol
LogP3.31
Rot. Bonds4

About (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide

(3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide (PubChem CID 129481169) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide
PubChem CID129481169
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name(3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide
SMILESCc1nc(NC(=O)[C@]2(C)CCC(=O)NC2)sc1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18F3N3O2S/c1-9-12(7-10-3-4-11(19)15(21)14(10)20)27-17(23-9)24-16(26)18(2)6-5-13(25)22-8-18/h3-4H,5-8H2,1-2H3,(H,22,25)(H,23,24,26)/t18-/m1/s1
InChIKeyQHVOOQREHVENGS-GOSISDBHSA-N
XLogP3.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-amine
CID 43637201
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 120589563
4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-amine;hydrobromide
CID 86811771
4-(aminomethyl)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120926106
1-amino-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 119737916
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
N-(3-iodo-4-pyridinyl)-3-methyl-6-oxopiperidine-3-carboxamide
CID 167827365
2-amino-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 120589562
(4S)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 97067107
3-amino-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119737894
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71938657
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide (CID 129481169) is (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide is Cc1nc(NC(=O)[C@]2(C)CCC(=O)NC2)sc1Cc1ccc(F)c(F)c1F.
What is the InChIKey of (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide?
The InChIKey is QHVOOQREHVENGS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-9-12(7-10-3-4-11(19)15(21)14(10)20)27-17(23-9)24-16(26)18(2)6-5-13(25)22-8-18/h3-4H,5-8H2,1-2H3,(H,22,25)(H,23,24,26)/t18-/m1/s1.
What are the key properties of (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide?
(3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-[4-methyl-5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 129481169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).