N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

C28H30ClF3N4O2 — CID 126617468

IUPACN-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C28H30ClF3N4O2/c1-17(2)19-8-7-9-20(15-19)23-34-24(36-26(35-23)38-3)21-14-18(10-11-22(21)29)16-33-25(37)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15,17H,4-6,12-13,16H2,1-3H3,(H,33,37)
InChIKeyRAUGVDVXFUNGCR-UHFFFAOYSA-N
MW547.02 g/mol
LogP7.12
Rot. Bonds7

About N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 126617468) has the molecular formula C28H30ClF3N4O2 and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID126617468
Molecular FormulaC28H30ClF3N4O2
Molecular Weight547.02 g/mol
Exact Mass546.20
IUPAC NameN-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C28H30ClF3N4O2/c1-17(2)19-8-7-9-20(15-19)23-34-24(36-26(35-23)38-3)21-14-18(10-11-22(21)29)16-33-25(37)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15,17H,4-6,12-13,16H2,1-3H3,(H,33,37)
InChIKeyRAUGVDVXFUNGCR-UHFFFAOYSA-N
XLogP7.12
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25260965
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25260968
1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447709
(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 59448224
1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(fluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 68256378
1-[[4-Chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 68441248
N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 118337849
N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 118380367
N-[[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 118380394
[4-Chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
CID 118380404
[4-Chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine
CID 118380405
N-[[4-chloro-3-[4-(3,4-dimethylphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 118380410

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of 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) is N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1.
What is the InChIKey of N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RAUGVDVXFUNGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O2/c1-17(2)19-8-7-9-20(15-19)23-34-24(36-26(35-23)38-3)21-14-18(10-11-22(21)29)16-33-25(37)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15,17H,4-6,12-13,16H2,1-3H3,(H,33,37).
What are the key properties of N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 126617468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).