4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide

C29H25F3N4O2 — CID 72724782

IUPAC4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C3CC3)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C29H25F3N4O2/c1-17-4-3-5-18(2)25(17)35-27(37)21-8-12-22(13-9-21)34-28-33-16-24(19-6-7-19)26(36-28)20-10-14-23(15-11-20)38-29(30,31)32/h3-5,8-16,19H,6-7H2,1-2H3,(H,35,37)(H,33,34,36)
InChIKeyLSPUHMHWMOGUHT-UHFFFAOYSA-N
MW518.54 g/mol
LogP7.53
Rot. Bonds7

About 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide

4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide (PubChem CID 72724782) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
PubChem CID72724782
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C3CC3)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C29H25F3N4O2/c1-17-4-3-5-18(2)25(17)35-27(37)21-8-12-22(13-9-21)34-28-33-16-24(19-6-7-19)26(36-28)20-10-14-23(15-11-20)38-29(30,31)32/h3-5,8-16,19H,6-7H2,1-2H3,(H,35,37)(H,33,34,36)
InChIKeyLSPUHMHWMOGUHT-UHFFFAOYSA-N
XLogP7.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
The IUPAC name of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide (CID 72724782) is 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
The canonical SMILES for 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C3CC3)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
The InChIKey is LSPUHMHWMOGUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-17-4-3-5-18(2)25(17)35-27(37)21-8-12-22(13-9-21)34-28-33-16-24(19-6-7-19)26(36-28)20-10-14-23(15-11-20)38-29(30,31)32/h3-5,8-16,19H,6-7H2,1-2H3,(H,35,37)(H,33,34,36).
What are the key properties of 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide?
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide has a molecular weight of 518.54 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 72724782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).