(3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide

C22H18F3N5O3S — CID 25473080

IUPAC(3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)=NN1c1ccccc1
InChIInChI=1S/C22H18F3N5O3S/c23-22(24,25)33-15-8-6-13(7-9-15)10-16-12-27-21(34-16)28-20(32)17-11-18(19(26)31)30(29-17)14-4-2-1-3-5-14/h1-9,12,18H,10-11H2,(H2,26,31)(H,27,28,32)/t18-/m0/s1
InChIKeyXWUNHAPNASSUNM-SFHVURJKSA-N
MW489.48 g/mol
LogP3.69
Rot. Bonds7

About (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 25473080) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID25473080
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name(3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)=NN1c1ccccc1
InChIInChI=1S/C22H18F3N5O3S/c23-22(24,25)33-15-8-6-13(7-9-15)10-16-12-27-21(34-16)28-20(32)17-11-18(19(26)31)30(29-17)14-4-2-1-3-5-14/h1-9,12,18H,10-11H2,(H2,26,31)(H,27,28,32)/t18-/m0/s1
InChIKeyXWUNHAPNASSUNM-SFHVURJKSA-N
XLogP3.69
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 46535713
5-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 134022863
2,4-difluoro-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 46535749
7-methyl-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 25494728
5-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43055844
4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 46535692
2-(4-methoxyphenyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 46535725
2-(2-methoxyethoxy)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 43047806
4-(2-acetamidoethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 30685595
N-[3-[[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 46540899
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
5-N-(5-chloro-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55571841

Frequently Asked Questions

What is the IUPAC name of (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 25473080) is (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)=NN1c1ccccc1.
What is the InChIKey of (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is XWUNHAPNASSUNM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c23-22(24,25)33-15-8-6-13(7-9-15)10-16-12-27-21(34-16)28-20(32)17-11-18(19(26)31)30(29-17)14-4-2-1-3-5-14/h1-9,12,18H,10-11H2,(H2,26,31)(H,27,28,32)/t18-/m0/s1.
What are the key properties of (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 489.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-phenyl-5-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 25473080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).