2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide

C25H25F6N3OS — CID 87870402

IUPAC2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCCN(CC)Cc1cccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C25H25F6N3OS/c1-4-34(5-2)14-16-8-6-10-18(12-16)23-33-21(25(29,30)31)20(36-23)22(35)32-15(3)17-9-7-11-19(13-17)24(26,27)28/h6-13,15H,4-5,14H2,1-3H3,(H,32,35)
InChIKeyYQKWPMFHUBKMPO-UHFFFAOYSA-N
MW529.55 g/mol
LogP7.18
Rot. Bonds8

About 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide

2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 87870402) has the molecular formula C25H25F6N3OS and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID87870402
Molecular FormulaC25H25F6N3OS
Molecular Weight529.55 g/mol
Exact Mass529.16
IUPAC Name2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCCN(CC)Cc1cccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C25H25F6N3OS/c1-4-34(5-2)14-16-8-6-10-18(12-16)23-33-21(25(29,30)31)20(36-23)22(35)32-15(3)17-9-7-11-19(13-17)24(26,27)28/h6-13,15H,4-5,14H2,1-3H3,(H,32,35)
InChIKeyYQKWPMFHUBKMPO-UHFFFAOYSA-N
XLogP7.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl]butan-1-one
CID 23645940
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{2-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl}butan-1-one
CID 23645941
4-methyl-2-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 44446262
N-(2-fluorophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 23610162
N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 1483672
N-(2-diethylaminoethyl)-2,4-diphenyl-thiazole-5-carboxamide
CID 54583639
N-allyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 3795905
N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}benzamide
CID 7207718
3-methyl-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 7222744
2-(3-methylphenyl)-N-(2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethyl)acetamide
CID 7287530
2-(4-fluorophenyl)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}acetamide
CID 7518163
N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-2-(trifluoromethyl)benzamide
CID 16028681

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 87870402) is 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide is CCN(CC)Cc1cccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3cccc(C(F)(F)F)c3)s2)c1.
What is the InChIKey of 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YQKWPMFHUBKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3OS/c1-4-34(5-2)14-16-8-6-10-18(12-16)23-33-21(25(29,30)31)20(36-23)22(35)32-15(3)17-9-7-11-19(13-17)24(26,27)28/h6-13,15H,4-5,14H2,1-3H3,(H,32,35).
What are the key properties of 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylaminomethyl)phenyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87870402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).