N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide

C26H26ClF3N4O2 — CID 24861703

IUPACN-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C26H26ClF3N4O2/c1-16(2)25(36)31-18-11-13-33(14-12-18)22-15-23(35)34(19-9-7-17(8-10-19)26(28,29)30)24(32-22)20-5-3-4-6-21(20)27/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,36)
InChIKeyPCWNMNITUUGZFN-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.31
Rot. Bonds5

About N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide

N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 24861703) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
PubChem CID24861703
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC NameN-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C26H26ClF3N4O2/c1-16(2)25(36)31-18-11-13-33(14-12-18)22-15-23(35)34(19-9-7-17(8-10-19)26(28,29)30)24(32-22)20-5-3-4-6-21(20)27/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,36)
InChIKeyPCWNMNITUUGZFN-UHFFFAOYSA-N
XLogP5.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide (CID 24861703) is N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide?
The InChIKey is PCWNMNITUUGZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-16(2)25(36)31-18-11-13-33(14-12-18)22-15-23(35)34(19-9-7-17(8-10-19)26(28,29)30)24(32-22)20-5-3-4-6-21(20)27/h3-10,15-16,18H,11-14H2,1-2H3,(H,31,36).
What are the key properties of N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide?
N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 518.97 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 24861703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).