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

C27H29ClF3N5O4 — CID 175137865

IUPAC4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)NC1(C(F)(F)F)CCCC1
InChIInChI=1S/C20H19ClN4O2.C7H10F3NO2/c1-11(2)12-5-4-6-14(9-12)18-23-19(25-20(24-18)27-3)15-10-13(17(22)26)7-8-16(15)21;8-7(9,10)6(11-5(12)13)3-1-2-4-6/h4-11H,1-3H3,(H2,22,26);11H,1-4H2,(H,12,13)
InChIKeyRWKJQCBSTYOWFM-UHFFFAOYSA-N
MW580.01 g/mol
LogP6.22
Rot. Bonds6

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

4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid (PubChem CID 175137865) has the molecular formula C27H29ClF3N5O4 and a molecular weight of 580.01 g/mol. Its IUPAC name is 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
PubChem CID175137865
Molecular FormulaC27H29ClF3N5O4
Molecular Weight580.01 g/mol
Exact Mass579.19
IUPAC Name4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)NC1(C(F)(F)F)CCCC1
InChIInChI=1S/C20H19ClN4O2.C7H10F3NO2/c1-11(2)12-5-4-6-14(9-12)18-23-19(25-20(24-18)27-3)15-10-13(17(22)26)7-8-16(15)21;8-7(9,10)6(11-5(12)13)3-1-2-4-6/h4-11H,1-3H3,(H2,22,26);11H,1-4H2,(H,12,13)
InChIKeyRWKJQCBSTYOWFM-UHFFFAOYSA-N
XLogP6.22
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126617463
3-[4-(3-Tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 174227597
4-Chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclopentane-1-carboxylic acid
CID 174227612
[4-(3-Tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 175132276
[4-(5-Carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate
CID 175134083
[4-(5-Carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 175134141
4-Chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 175134624
[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate
CID 175140229
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
3-[4-(3-Tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide
CID 174227598
4-Chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide
CID 174227613

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
The IUPAC name of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid (CID 175137865) is 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid.
What is the SMILES notation for 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
The canonical SMILES for 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)NC1(C(F)(F)F)CCCC1.
What is the InChIKey of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
The InChIKey is RWKJQCBSTYOWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C7H10F3NO2/c1-11(2)12-5-4-6-14(9-12)18-23-19(25-20(24-18)27-3)15-10-13(17(22)26)7-8-16(15)21;8-7(9,10)6(11-5(12)13)3-1-2-4-6/h4-11H,1-3H3,(H2,22,26);11H,1-4H2,(H,12,13).
What are the key properties of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid?
4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid has a molecular weight of 580.01 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 175137865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).