6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

C21H16ClF4N3O2 — CID 142597564

IUPAC6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H16ClF4N3O2/c1-11(10-30)27-20(31)18-9-17(12-2-4-15(22)5-3-12)28-19(29-18)13-6-14(21(24,25)26)8-16(23)7-13/h2-9,11,30H,10H2,1H3,(H,27,31)/t11-/m0/s1
InChIKeyXJOYIWHJAAEANY-NSHDSACASA-N
MW453.82 g/mol
LogP4.73
Rot. Bonds5

About 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 142597564) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
PubChem CID142597564
Molecular FormulaC21H16ClF4N3O2
Molecular Weight453.82 g/mol
Exact Mass453.09
IUPAC Name6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H16ClF4N3O2/c1-11(10-30)27-20(31)18-9-17(12-2-4-15(22)5-3-12)28-19(29-18)13-6-14(21(24,25)26)8-16(23)7-13/h2-9,11,30H,10H2,1H3,(H,27,31)/t11-/m0/s1
InChIKeyXJOYIWHJAAEANY-NSHDSACASA-N
XLogP4.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-6-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)pyrimidine-4-carboxamide
CID 138634130
2-chloro-6-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 138634227
2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597541
2-(3,5-dichlorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090481
2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090509
6-(4-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(3-methylthiophen-2-yl)pyrimidine-4-carboxamide
CID 138634434
6-(4-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methylthiophen-3-yl)pyrimidine-4-carboxamide
CID 142597434
6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634209
2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090489
2-(3-cyano-4-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597546
6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 165389701
N-(1-hydroxypropan-2-yl)-2-(2-methylpyrazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155099695

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (CID 142597564) is 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cc(F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is XJOYIWHJAAEANY-NSHDSACASA-N. The full InChI is InChI=1S/C21H16ClF4N3O2/c1-11(10-30)27-20(31)18-9-17(12-2-4-15(22)5-3-12)28-19(29-18)13-6-14(21(24,25)26)8-16(23)7-13/h2-9,11,30H,10H2,1H3,(H,27,31)/t11-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 453.82 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142597564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).