2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide

C27H18ClF6N5O — CID 11671454

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)N=C(c2cc(C(F)(F)F)ccc2Cl)N1
InChIInChI=1S/C27H18ClF6N5O/c1-13-22(25(40)37-18-7-9-21-15(10-18)12-35-39-21)23(14-2-4-16(5-3-14)26(29,30)31)38-24(36-13)19-11-17(27(32,33)34)6-8-20(19)28/h2-12,23H,1H3,(H,35,39)(H,36,38)(H,37,40)
InChIKeyRVANKJFWOYRPPM-UHFFFAOYSA-N
MW577.92 g/mol
LogP7.26
Rot. Bonds4

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide

2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11671454) has the molecular formula C27H18ClF6N5O and a molecular weight of 577.92 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11671454
Molecular FormulaC27H18ClF6N5O
Molecular Weight577.92 g/mol
Exact Mass577.11
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)N=C(c2cc(C(F)(F)F)ccc2Cl)N1
InChIInChI=1S/C27H18ClF6N5O/c1-13-22(25(40)37-18-7-9-21-15(10-18)12-35-39-21)23(14-2-4-16(5-3-14)26(29,30)31)38-24(36-13)19-11-17(27(32,33)34)6-8-20(19)28/h2-12,23H,1H3,(H,35,39)(H,36,38)(H,37,40)
InChIKeyRVANKJFWOYRPPM-UHFFFAOYSA-N
XLogP7.26
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.92
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indazol-5-yl)-6-methyl-2-(3-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
CID 11496831
4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
CID 11526080
2-(3,4-dimethoxyphenyl)-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide
CID 11584633
N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 59729080
(7S)-2-(hydroxymethyl)-N-(1H-indazol-5-yl)-5-methyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 137277134
2-(aminomethyl)-N-(1H-indazol-5-yl)-5-methyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 137277102
N-(1H-indazol-5-yl)-4-methyl-2-oxo-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 91372536
4-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 11712973
4-(3-chlorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 11280490
4-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 67455754
N-(1H-indazol-5-yl)-4-methylbenzamide
CID 17163732
1-(3,4-dichlorophenyl)-3-(1H-indazol-5-yl)urea
CID 4607305

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide (CID 11671454) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)N=C(c2cc(C(F)(F)F)ccc2Cl)N1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is RVANKJFWOYRPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF6N5O/c1-13-22(25(40)37-18-7-9-21-15(10-18)12-35-39-21)23(14-2-4-16(5-3-14)26(29,30)31)38-24(36-13)19-11-17(27(32,33)34)6-8-20(19)28/h2-12,23H,1H3,(H,35,39)(H,36,38)(H,37,40).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide?
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 577.92 g/mol, XLogP of 7.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11671454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).