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

C27H28ClF3N4O2 — CID 126617463

IUPACN-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1
InChIInChI=1S/C27H28ClF3N4O2/c1-16(2)18-7-6-8-19(14-18)22-33-23(35-25(34-22)37-3)20-13-17(9-10-21(20)28)15-32-24(36)26(27(29,30)31)11-4-5-12-26/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,32,36)
InChIKeySCVRJIGHLJQSLU-UHFFFAOYSA-N
MW532.99 g/mol
LogP6.73
Rot. Bonds7

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

N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide (PubChem CID 126617463) has the molecular formula C27H28ClF3N4O2 and a molecular weight of 532.99 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)cyclopentane-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)cyclopentane-1-carboxamide
PubChem CID126617463
Molecular FormulaC27H28ClF3N4O2
Molecular Weight532.99 g/mol
Exact Mass532.19
IUPAC NameN-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1
InChIInChI=1S/C27H28ClF3N4O2/c1-16(2)18-7-6-8-19(14-18)22-33-23(35-25(34-22)37-3)20-13-17(9-10-21(20)28)15-32-24(36)26(27(29,30)31)11-4-5-12-26/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,32,36)
InChIKeySCVRJIGHLJQSLU-UHFFFAOYSA-N
XLogP6.73
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)cyclopentane-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)cyclopentane-1-carboxamide (CID 126617463) is N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-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)cyclopentane-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)cyclopentane-1-carboxamide is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CNC(=O)C3(C(F)(F)F)CCCC3)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)cyclopentane-1-carboxamide?
The InChIKey is SCVRJIGHLJQSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2/c1-16(2)18-7-6-8-19(14-18)22-33-23(35-25(34-22)37-3)20-13-17(9-10-21(20)28)15-32-24(36)26(27(29,30)31)11-4-5-12-26/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,32,36).
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)cyclopentane-1-carboxamide?
N-[[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide has a molecular weight of 532.99 g/mol, XLogP of 6.73, 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)cyclopentane-1-carboxamide is sourced from PubChem (CID 126617463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).