[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate

C26H25ClF3N5O3 — CID 175140229

IUPAC[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate
SMILESCC(C)c1cccc(-c2nc(OC(=O)NC3(C(F)(F)F)CCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1
InChIInChI=1S/C26H25ClF3N5O3/c1-14(2)15-6-5-7-17(12-15)21-32-22(18-13-16(20(31)36)8-9-19(18)27)34-23(33-21)38-24(37)35-25(26(28,29)30)10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H2,31,36)(H,35,37)
InChIKeyDIYIAROMEZWWFG-UHFFFAOYSA-N
MW547.97 g/mol
LogP6.04
Rot. Bonds6

About [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate

[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate (PubChem CID 175140229) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Name[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate
PubChem CID175140229
Molecular FormulaC26H25ClF3N5O3
Molecular Weight547.97 g/mol
Exact Mass547.16
IUPAC Name[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate
SMILESCC(C)c1cccc(-c2nc(OC(=O)NC3(C(F)(F)F)CCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1
InChIInChI=1S/C26H25ClF3N5O3/c1-14(2)15-6-5-7-17(12-15)21-32-22(18-13-16(20(31)36)8-9-19(18)27)34-23(33-21)38-24(37)35-25(26(28,29)30)10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H2,31,36)(H,35,37)
InChIKeyDIYIAROMEZWWFG-UHFFFAOYSA-N
XLogP6.04
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-Chloro-3-[4-(4-fluoro-3-methylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethanone
CID 118399244
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
N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 126617468
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-Chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;[1-(trifluoromethyl)cyclopentyl]carbamic acid
CID 175137865
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

Frequently Asked Questions

What is the IUPAC name of [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate?
The IUPAC name of [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate (CID 175140229) is [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate.
What is the SMILES notation for [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate?
The canonical SMILES for [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate is CC(C)c1cccc(-c2nc(OC(=O)NC3(C(F)(F)F)CCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1.
What is the InChIKey of [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate?
The InChIKey is DIYIAROMEZWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c1-14(2)15-6-5-7-17(12-15)21-32-22(18-13-16(20(31)36)8-9-19(18)27)34-23(33-21)38-24(37)35-25(26(28,29)30)10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H2,31,36)(H,35,37).
What are the key properties of [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate?
[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate has a molecular weight of 547.97 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] N-[1-(trifluoromethyl)cyclopentyl]carbamate is sourced from PubChem (CID 175140229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).