1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one

C26H21ClF3N3O — CID 159791075

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one
SMILESCc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H21ClF3N3O/c1-16-4-5-17(14-25-32-10-8-24(33-25)23-3-2-9-31-23)11-19(16)15-20(34)12-18-6-7-22(27)21(13-18)26(28,29)30/h2-11,13,31H,12,14-15H2,1H3
InChIKeyHXSMPIFCOGOBQW-UHFFFAOYSA-N
MW483.92 g/mol
LogP6.40
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one (PubChem CID 159791075) has the molecular formula C26H21ClF3N3O and a molecular weight of 483.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one
PubChem CID159791075
Molecular FormulaC26H21ClF3N3O
Molecular Weight483.92 g/mol
Exact Mass483.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one
SMILESCc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H21ClF3N3O/c1-16-4-5-17(14-25-32-10-8-24(33-25)23-3-2-9-31-23)11-19(16)15-20(34)12-18-6-7-22(27)21(13-18)26(28,29)30/h2-11,13,31H,12,14-15H2,1H3
InChIKeyHXSMPIFCOGOBQW-UHFFFAOYSA-N
XLogP6.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-Aminopyrimidin-4-yl)-2-(2-chloro-5-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide
CID 66570958
2-(4-chlorophenyl)-N-[3-[2-cyclopropyl-5-[2-(methylamino)pyrimidin-4-yl]-1H-imidazol-4-yl]phenyl]acetamide
CID 44448747
2-(4-chlorophenyl)-N-[3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]acetamide
CID 44448725
2-(4-chlorophenyl)-N-[3-[5-[2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]acetamide
CID 44448746
3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
CID 168291302
2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392531
5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-N-[6-(1H-imidazol-2-yl)-3-pyridinyl]-2-methylbenzamide
CID 118725677
5-[(4-chloro-3-methylbenzoyl)amino]-N-[6-(1H-imidazol-2-yl)-3-pyridinyl]-2-methylbenzamide
CID 118725678
US9969726, Example 85
CID 118586785
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide
CID 25154651
(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
CID 44197442
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one
CID 58087919

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one (CID 159791075) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one is Cc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
The InChIKey is HXSMPIFCOGOBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O/c1-16-4-5-17(14-25-32-10-8-24(33-25)23-3-2-9-31-23)11-19(16)15-20(34)12-18-6-7-22(27)21(13-18)26(28,29)30/h2-11,13,31H,12,14-15H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one has a molecular weight of 483.92 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 159791075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).