(3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide

C23H21F3N6OS — CID 162688272

IUPAC(3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN[C@H](C)C3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N6OS/c1-13-8-17(10-18(29-13)23(24,25)26)20-19(16-5-3-4-15(9-16)11-27)30-21(34-20)31-22(33)32-7-6-28-14(2)12-32/h3-5,8-10,14,28H,6-7,12H2,1-2H3,(H,30,31,33)/t14-/m1/s1
InChIKeyHABHGMXNRAODGF-CQSZACIVSA-N
MW486.52 g/mol
LogP4.90
Rot. Bonds3

About (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide

(3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide (PubChem CID 162688272) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide
PubChem CID162688272
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Name(3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN[C@H](C)C3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N6OS/c1-13-8-17(10-18(29-13)23(24,25)26)20-19(16-5-3-4-15(9-16)11-27)30-21(34-20)31-22(33)32-7-6-28-14(2)12-32/h3-5,8-10,14,28H,6-7,12H2,1-2H3,(H,30,31,33)/t14-/m1/s1
InChIKeyHABHGMXNRAODGF-CQSZACIVSA-N
XLogP4.90
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide (CID 162688272) is (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCN[C@H](C)C3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1.
What is the InChIKey of (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
The InChIKey is HABHGMXNRAODGF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-13-8-17(10-18(29-13)23(24,25)26)20-19(16-5-3-4-15(9-16)11-27)30-21(34-20)31-22(33)32-7-6-28-14(2)12-32/h3-5,8-10,14,28H,6-7,12H2,1-2H3,(H,30,31,33)/t14-/m1/s1.
What are the key properties of (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide?
(3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162688272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).