[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

C26H27ClF3N4O3- — CID 159202590

IUPAC[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(C[NH-])ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H18ClN4O.C7H9F3O2/c1-11(2)13-4-3-5-14(9-13)17-22-18(24-19(25)23-17)15-8-12(10-21)6-7-16(15)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-9,11,21H,10H2,1-2H3,(H,22,23,24,25);1-4H2,(H,11,12)/q-1;
InChIKeyKPMCGYZARZSSKS-UHFFFAOYSA-N
MW535.97 g/mol
LogP7.02
Rot. Bonds5

About [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid

[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (PubChem CID 159202590) has the molecular formula C26H27ClF3N4O3- and a molecular weight of 535.97 g/mol. Its IUPAC name is [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
PubChem CID159202590
Molecular FormulaC26H27ClF3N4O3-
Molecular Weight535.97 g/mol
Exact Mass535.17
IUPAC Name[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1cccc(-c2nc(-c3cc(C[NH-])ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C19H18ClN4O.C7H9F3O2/c1-11(2)13-4-3-5-14(9-13)17-22-18(24-19(25)23-17)15-8-12(10-21)6-7-16(15)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-9,11,21H,10H2,1-2H3,(H,22,23,24,25);1-4H2,(H,11,12)/q-1;
InChIKeyKPMCGYZARZSSKS-UHFFFAOYSA-N
XLogP7.02
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.97
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid (CID 159202590) is [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is CC(C)c1cccc(-c2nc(-c3cc(C[NH-])ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(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]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
The InChIKey is KPMCGYZARZSSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN4O.C7H9F3O2/c1-11(2)13-4-3-5-14(9-13)17-22-18(24-19(25)23-17)15-8-12(10-21)6-7-16(15)20;8-7(9,10)6(5(11)12)3-1-2-4-6/h3-9,11,21H,10H2,1-2H3,(H,22,23,24,25);1-4H2,(H,11,12)/q-1;.
What are the key properties of [4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid?
[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid has a molecular weight of 535.97 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]phenyl]methylazanide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 159202590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).