[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride

C48H51Cl3F3N7O3 — CID 158707098

IUPAC[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1.COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl
InChIInChI=1S/C28H29ClF3N3O2.C20H21ClN4O.ClH/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27;1-12(2)14-5-4-6-15(10-14)18-23-19(25-20(24-18)26-3)16-9-13(11-22)7-8-17(16)21;/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3;4-10,12H,11,22H2,1-3H3;1H
InChIKeyVFVOLEGVIVSNOD-UHFFFAOYSA-N
MW937.33 g/mol
LogP12.49
Rot. Bonds13

About [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride

[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride (PubChem CID 158707098) has the molecular formula C48H51Cl3F3N7O3 and a molecular weight of 937.33 g/mol. Its IUPAC name is [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride
PubChem CID158707098
Molecular FormulaC48H51Cl3F3N7O3
Molecular Weight937.33 g/mol
Exact Mass935.31
IUPAC Name[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1.COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl
InChIInChI=1S/C28H29ClF3N3O2.C20H21ClN4O.ClH/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27;1-12(2)14-5-4-6-15(10-14)18-23-19(25-20(24-18)26-3)16-9-13(11-22)7-8-17(16)21;/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3;4-10,12H,11,22H2,1-3H3;1H
InChIKeyVFVOLEGVIVSNOD-UHFFFAOYSA-N
XLogP12.49
TPSA138.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.33
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride with MolForge

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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]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride?
The IUPAC name of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride (CID 158707098) is [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride.
What is the SMILES notation for [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride?
The canonical SMILES for [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1.COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl.
What is the InChIKey of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride?
The InChIKey is VFVOLEGVIVSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2.C20H21ClN4O.ClH/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27;1-12(2)14-5-4-6-15(10-14)18-23-19(25-20(24-18)26-3)16-9-13(11-22)7-8-17(16)21;/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3;4-10,12H,11,22H2,1-3H3;1H.
What are the key properties of [4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride?
[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride has a molecular weight of 937.33 g/mol, XLogP of 12.49, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158707098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).