2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C21H16Cl2F3N3O3 — CID 142597541

IUPAC2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C21H16Cl2F3N3O3/c1-11(10-30)27-20(31)18-9-17(12-2-4-16(5-3-12)32-21(24,25)26)28-19(29-18)13-6-14(22)8-15(23)7-13/h2-9,11,30H,10H2,1H3,(H,27,31)/t11-/m0/s1
InChIKeyLRBUULFQSICDBW-NSHDSACASA-N
MW486.28 g/mol
LogP5.13
Rot. Bonds6

About 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 142597541) has the molecular formula C21H16Cl2F3N3O3 and a molecular weight of 486.28 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID142597541
Molecular FormulaC21H16Cl2F3N3O3
Molecular Weight486.28 g/mol
Exact Mass485.05
IUPAC Name2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C21H16Cl2F3N3O3/c1-11(10-30)27-20(31)18-9-17(12-2-4-16(5-3-12)32-21(24,25)26)28-19(29-18)13-6-14(22)8-15(23)7-13/h2-9,11,30H,10H2,1H3,(H,27,31)/t11-/m0/s1
InChIKeyLRBUULFQSICDBW-NSHDSACASA-N
XLogP5.13
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.28
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634209
N-(1-hydroxypropan-2-yl)-2-(2-methylpyrazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155099695
N-[(2S)-1-hydroxypropan-2-yl]-2-(4-methyl-1H-pyrazol-5-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634242
2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634239
6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 142597564
2-chloro-6-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 138634227
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634429
2-(4-chlorophenyl)-6-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)pyrimidine-4-carboxamide
CID 138634130

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 142597541) is 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is LRBUULFQSICDBW-NSHDSACASA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O3/c1-11(10-30)27-20(31)18-9-17(12-2-4-16(5-3-12)32-21(24,25)26)28-19(29-18)13-6-14(22)8-15(23)7-13/h2-9,11,30H,10H2,1H3,(H,27,31)/t11-/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 486.28 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142597541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).