(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide

C17H13ClF4N4OS — CID 24804620

IUPAC(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCC(F)(F)F)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIInChI=1S/C17H13ClF4N4OS/c1-8-12(15(27)24-7-17(20,21)22)13(10-3-2-9(19)6-11(10)18)26-14(25-8)16-23-4-5-28-16/h2-6,13H,7H2,1H3,(H,24,27)(H,25,26)/t13-/m0/s1
InChIKeyQQUMCSTYDXDESO-ZDUSSCGKSA-N
MW432.83 g/mol
LogP3.98
Rot. Bonds4

About (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide

(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 24804620) has the molecular formula C17H13ClF4N4OS and a molecular weight of 432.83 g/mol. Its IUPAC name is (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID24804620
Molecular FormulaC17H13ClF4N4OS
Molecular Weight432.83 g/mol
Exact Mass432.04
IUPAC Name(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCC(F)(F)F)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIInChI=1S/C17H13ClF4N4OS/c1-8-12(15(27)24-7-17(20,21)22)13(10-3-2-9(19)6-11(10)18)26-14(25-8)16-23-4-5-28-16/h2-6,13H,7H2,1H3,(H,24,27)(H,25,26)/t13-/m0/s1
InChIKeyQQUMCSTYDXDESO-ZDUSSCGKSA-N
XLogP3.98
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide (CID 24804620) is (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCC(F)(F)F)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.
What is the InChIKey of (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is QQUMCSTYDXDESO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13ClF4N4OS/c1-8-12(15(27)24-7-17(20,21)22)13(10-3-2-9(19)6-11(10)18)26-14(25-8)16-23-4-5-28-16/h2-6,13H,7H2,1H3,(H,24,27)(H,25,26)/t13-/m0/s1.
What are the key properties of (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide?
(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 432.83 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24804620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).