N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C26H22F3N5OS — CID 155022665

IUPACN-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCc1ccc(Cc2c(C)nn(-c3ccc(C#N)c(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C26H22F3N5OS/c1-15-22(17(3)34(33-15)21-9-8-20(12-30)23(11-21)26(27,28)29)10-18-4-6-19(7-5-18)13-31-25(35)24-16(2)32-14-36-24/h4-9,11,14H,10,13H2,1-3H3,(H,31,35)
InChIKeyVTJHFHLQSBVXDB-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.67
Rot. Bonds6

About N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155022665) has the molecular formula C26H22F3N5OS and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID155022665
Molecular FormulaC26H22F3N5OS
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC NameN-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCc1ccc(Cc2c(C)nn(-c3ccc(C#N)c(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C26H22F3N5OS/c1-15-22(17(3)34(33-15)21-9-8-20(12-30)23(11-21)26(27,28)29)10-18-4-6-19(7-5-18)13-31-25(35)24-16(2)32-14-36-24/h4-9,11,14H,10,13H2,1-3H3,(H,31,35)
InChIKeyVTJHFHLQSBVXDB-UHFFFAOYSA-N
XLogP5.67
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60891064
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095
N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide
CID 68968894
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
CID 89143219
N-[(4-cyanophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106481
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60516181
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47210781
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282521
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 155022665) is N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCc1ccc(Cc2c(C)nn(-c3ccc(C#N)c(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VTJHFHLQSBVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5OS/c1-15-22(17(3)34(33-15)21-9-8-20(12-30)23(11-21)26(27,28)29)10-18-4-6-19(7-5-18)13-31-25(35)24-16(2)32-14-36-24/h4-9,11,14H,10,13H2,1-3H3,(H,31,35).
What are the key properties of N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155022665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).