(3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide

C18H21F3N6O2 — CID 166336385

IUPAC(3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
SMILESCc1nc(-c2cc(NC(=O)N3C[C@@H](C(N)=O)CC[C@H]3C)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C18H21F3N6O2/c1-9-3-4-11(15(22)28)8-27(9)17(29)24-14-6-12(16-23-10(2)25-26-16)5-13(7-14)18(19,20)21/h5-7,9,11H,3-4,8H2,1-2H3,(H2,22,28)(H,24,29)(H,23,25,26)/t9-,11+/m1/s1
InChIKeyZULKIBUARDFCLE-KOLCDFICSA-N
MW410.40 g/mol
LogP2.92
Rot. Bonds3

About (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide

(3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide (PubChem CID 166336385) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
PubChem CID166336385
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name(3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
SMILESCc1nc(-c2cc(NC(=O)N3C[C@@H](C(N)=O)CC[C@H]3C)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C18H21F3N6O2/c1-9-3-4-11(15(22)28)8-27(9)17(29)24-14-6-12(16-23-10(2)25-26-16)5-13(7-14)18(19,20)21/h5-7,9,11H,3-4,8H2,1-2H3,(H2,22,28)(H,24,29)(H,23,25,26)/t9-,11+/m1/s1
InChIKeyZULKIBUARDFCLE-KOLCDFICSA-N
XLogP2.92
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 126815325
(3S,6S)-1-N-(3-fluorophenyl)-6-methylpiperidine-1,3-dicarboxamide
CID 97221670
(3R,6S)-6-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 99857723
(3S,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957116
(3R,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957118
(2S,6S)-2,6-dimethyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]morpholine-4-carboxamide
CID 95571020
6-methyl-1-N-(2-pyridin-4-ylphenyl)piperidine-1,3-dicarboxamide
CID 75444865
1-N-cyclopropyl-6-methylpiperidine-1,3-dicarboxamide
CID 115635337
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
ethane;6-methyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-3-carboxamide
CID 86776925
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carboxamide
CID 108530325
4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 136532879

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide (CID 166336385) is (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide is Cc1nc(-c2cc(NC(=O)N3C[C@@H](C(N)=O)CC[C@H]3C)cc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide?
The InChIKey is ZULKIBUARDFCLE-KOLCDFICSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-9-3-4-11(15(22)28)8-27(9)17(29)24-14-6-12(16-23-10(2)25-26-16)5-13(7-14)18(19,20)21/h5-7,9,11H,3-4,8H2,1-2H3,(H2,22,28)(H,24,29)(H,23,25,26)/t9-,11+/m1/s1.
What are the key properties of (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide?
(3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide has a molecular weight of 410.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-methyl-1-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 166336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).