3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide

C25H26ClF3N6O — CID 19345772

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26ClF3N6O/c1-15-5-20(32-34(15)12-16-3-2-4-19(7-16)25(27,28)29)31-21(36)23-8-17-6-18(9-23)11-24(10-17,13-23)35-14-30-22(26)33-35/h2-5,7,14,17-18H,6,8-13H2,1H3,(H,31,32,36)
InChIKeyGFCMDYXNALVLLN-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.44
Rot. Bonds5

About 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide

3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 19345772) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
PubChem CID19345772
Molecular FormulaC25H26ClF3N6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26ClF3N6O/c1-15-5-20(32-34(15)12-16-3-2-4-19(7-16)25(27,28)29)31-21(36)23-8-17-6-18(9-23)11-24(10-17,13-23)35-14-30-22(26)33-35/h2-5,7,14,17-18H,6,8-13H2,1H3,(H,31,32,36)
InChIKeyGFCMDYXNALVLLN-UHFFFAOYSA-N
XLogP5.44
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide
CID 19411789
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 19339711
N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345828
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345931
3-[(4-chlorophenoxy)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345780
1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
CID 19407564
2-ethoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392892

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide (CID 19345772) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide is Cc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)nn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is GFCMDYXNALVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-15-5-20(32-34(15)12-16-3-2-4-19(7-16)25(27,28)29)31-21(36)23-8-17-6-18(9-23)11-24(10-17,13-23)35-14-30-22(26)33-35/h2-5,7,14,17-18H,6,8-13H2,1H3,(H,31,32,36).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 19345772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).