N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

C29H32ClF3N4O2 — CID 126617472

IUPACN-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C29H32ClF3N4O2/c1-27(2,3)20-10-8-9-19(16-20)23-35-24(37-26(36-23)39-4)21-15-18(11-12-22(21)30)17-34-25(38)28(29(31,32)33)13-6-5-7-14-28/h8-12,15-16H,5-7,13-14,17H2,1-4H3,(H,34,38)
InChIKeyAAACTEQURDHIKY-UHFFFAOYSA-N
MW561.05 g/mol
LogP7.29
Rot. Bonds6

About N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 126617472) has the molecular formula C29H32ClF3N4O2 and a molecular weight of 561.05 g/mol. Its IUPAC name is N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID126617472
Molecular FormulaC29H32ClF3N4O2
Molecular Weight561.05 g/mol
Exact Mass560.22
IUPAC NameN-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1
InChIInChI=1S/C29H32ClF3N4O2/c1-27(2,3)20-10-8-9-19(16-20)23-35-24(37-26(36-23)39-4)21-15-18(11-12-22(21)30)17-34-25(38)28(29(31,32)33)13-6-5-7-14-28/h8-12,15-16H,5-7,13-14,17H2,1-4H3,(H,34,38)
InChIKeyAAACTEQURDHIKY-UHFFFAOYSA-N
XLogP7.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (CID 126617472) is N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is COc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCCC3)ccc2Cl)n1.
What is the InChIKey of N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is AAACTEQURDHIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N4O2/c1-27(2,3)20-10-8-9-19(16-20)23-35-24(37-26(36-23)39-4)21-15-18(11-12-22(21)30)17-34-25(38)28(29(31,32)33)13-6-5-7-14-28/h8-12,15-16H,5-7,13-14,17H2,1-4H3,(H,34,38).
What are the key properties of N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 561.05 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 126617472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).