1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine

C32H27F6N5OS — CID 146605746

IUPAC1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)cc(C(F)(F)F)n4)Cc4cc(C)cc(C(F)(F)F)n4)n3)s2)cc1
InChIInChI=1S/C32H27F6N5OS/c1-19-11-23(41-28(13-19)31(33,34)35)17-43(18-24-12-20(2)14-29(42-24)32(36,37)38)16-22-5-4-6-26(40-22)30-39-15-27(45-30)21-7-9-25(44-3)10-8-21/h4-15H,16-18H2,1-3H3
InChIKeyJCNMIGYQAIAABZ-UHFFFAOYSA-N
MW643.66 g/mol
LogP8.53
Rot. Bonds9

About 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine

1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine (PubChem CID 146605746) has the molecular formula C32H27F6N5OS and a molecular weight of 643.66 g/mol. Its IUPAC name is 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine
PubChem CID146605746
Molecular FormulaC32H27F6N5OS
Molecular Weight643.66 g/mol
Exact Mass643.18
IUPAC Name1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)cc(C(F)(F)F)n4)Cc4cc(C)cc(C(F)(F)F)n4)n3)s2)cc1
InChIInChI=1S/C32H27F6N5OS/c1-19-11-23(41-28(13-19)31(33,34)35)17-43(18-24-12-20(2)14-29(42-24)32(36,37)38)16-22-5-4-6-26(40-22)30-39-15-27(45-30)21-7-9-25(44-3)10-8-21/h4-15H,16-18H2,1-3H3
InChIKeyJCNMIGYQAIAABZ-UHFFFAOYSA-N
XLogP8.53
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine?
The IUPAC name of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine (CID 146605746) is 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine is COc1ccc(-c2cnc(-c3cccc(CN(Cc4cc(C)cc(C(F)(F)F)n4)Cc4cc(C)cc(C(F)(F)F)n4)n3)s2)cc1.
What is the InChIKey of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine?
The InChIKey is JCNMIGYQAIAABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N5OS/c1-19-11-23(41-28(13-19)31(33,34)35)17-43(18-24-12-20(2)14-29(42-24)32(36,37)38)16-22-5-4-6-26(40-22)30-39-15-27(45-30)21-7-9-25(44-3)10-8-21/h4-15H,16-18H2,1-3H3.
What are the key properties of 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine?
1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine has a molecular weight of 643.66 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]methanamine is sourced from PubChem (CID 146605746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).