N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C25H20ClF3N4O2 — CID 136662868

IUPACN-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIInChI=1S/C25H20ClF3N4O2/c1-13(2)23(34)31-11-14-3-8-19(26)17(9-14)22-32-21-10-20(30-12-18(21)24(35)33-22)15-4-6-16(7-5-15)25(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,31,34)(H,32,33,35)
InChIKeySXZOHBBSSIEDDY-UHFFFAOYSA-N
MW500.91 g/mol
LogP5.60
Rot. Bonds5

About N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 136662868) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID136662868
Molecular FormulaC25H20ClF3N4O2
Molecular Weight500.91 g/mol
Exact Mass500.12
IUPAC NameN-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIInChI=1S/C25H20ClF3N4O2/c1-13(2)23(34)31-11-14-3-8-19(26)17(9-14)22-32-21-10-20(30-12-18(21)24(35)33-22)15-4-6-16(7-5-15)25(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,31,34)(H,32,33,35)
InChIKeySXZOHBBSSIEDDY-UHFFFAOYSA-N
XLogP5.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 136662868) is N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is SXZOHBBSSIEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-13(2)23(34)31-11-14-3-8-19(26)17(9-14)22-32-21-10-20(30-12-18(21)24(35)33-22)15-4-6-16(7-5-15)25(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,31,34)(H,32,33,35).
What are the key properties of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 500.91 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 136662868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).