N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide

C25H23F3N4O2S — CID 162600085

IUPACN-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(CCc3ccc(OC(F)(F)F)cc3)n2)sc1C(=O)NCC1=CCC=CC=C1
InChIInChI=1S/C25H23F3N4O2S/c1-17-22(23(33)29-16-19-6-4-2-3-5-7-19)35-24(30-17)21-13-15-32(31-21)14-12-18-8-10-20(11-9-18)34-25(26,27)28/h2-4,6-11,13,15H,5,12,14,16H2,1H3,(H,29,33)
InChIKeyLTMPZZGNBHXDGT-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.63
Rot. Bonds8

About N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide

N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 162600085) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID162600085
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC NameN-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(CCc3ccc(OC(F)(F)F)cc3)n2)sc1C(=O)NCC1=CCC=CC=C1
InChIInChI=1S/C25H23F3N4O2S/c1-17-22(23(33)29-16-19-6-4-2-3-5-7-19)35-24(30-17)21-13-15-32(31-21)14-12-18-8-10-20(11-9-18)34-25(26,27)28/h2-4,6-11,13,15H,5,12,14,16H2,1H3,(H,29,33)
InChIKeyLTMPZZGNBHXDGT-UHFFFAOYSA-N
XLogP5.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide (CID 162600085) is N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccn(CCc3ccc(OC(F)(F)F)cc3)n2)sc1C(=O)NCC1=CCC=CC=C1.
What is the InChIKey of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is LTMPZZGNBHXDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-17-22(23(33)29-16-19-6-4-2-3-5-7-19)35-24(30-17)21-13-15-32(31-21)14-12-18-8-10-20(11-9-18)34-25(26,27)28/h2-4,6-11,13,15H,5,12,14,16H2,1H3,(H,29,33).
What are the key properties of N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide?
N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohepta-1,4,6-trien-1-ylmethyl)-4-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162600085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).