4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid

C26H27ClF3N5O4 — CID 175140231

IUPAC4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)NC1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H17ClN4O2.C7H10F3NO2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;8-7(9,10)6(11-5(12)13)3-1-2-4-6/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);11H,1-4H2,(H,12,13)
InChIKeyIRWIRCJWUUMRMA-UHFFFAOYSA-N
MW565.98 g/mol
LogP5.50
Rot. Bonds5

About 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid

4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid (PubChem CID 175140231) has the molecular formula C26H27ClF3N5O4 and a molecular weight of 565.98 g/mol. Its IUPAC name is 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
PubChem CID175140231
Molecular FormulaC26H27ClF3N5O4
Molecular Weight565.98 g/mol
Exact Mass565.17
IUPAC Name4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)NC1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H17ClN4O2.C7H10F3NO2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;8-7(9,10)6(11-5(12)13)3-1-2-4-6/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);11H,1-4H2,(H,12,13)
InChIKeyIRWIRCJWUUMRMA-UHFFFAOYSA-N
XLogP5.50
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
The IUPAC name of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid (CID 175140231) is 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid.
What is the SMILES notation for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
The canonical SMILES for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid is CC(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)NC1(C(F)(F)F)CCCC1.
What is the InChIKey of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
The InChIKey is IRWIRCJWUUMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2.C7H10F3NO2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;8-7(9,10)6(11-5(12)13)3-1-2-4-6/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);11H,1-4H2,(H,12,13).
What are the key properties of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid has a molecular weight of 565.98 g/mol, XLogP of 5.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 175140231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).