5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide

C27H25ClF3N7O3 — CID 58047927

IUPAC5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)c1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)c(C(=O)NC(C)C)c1
InChIInChI=1S/C27H25ClF3N7O3/c1-14(2)32-25(41)20-10-17(16(4)39)9-15(3)19(20)12-24(40)23-11-18(13-37-35-26(33-36-37)27(29,30)31)34-38(23)22-8-6-5-7-21(22)28/h5-11,14H,12-13H2,1-4H3,(H,32,41)
InChIKeyPSBFYBBVDHKYDM-UHFFFAOYSA-N
MW587.99 g/mol
LogP4.65
Rot. Bonds9

About 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide

5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide (PubChem CID 58047927) has the molecular formula C27H25ClF3N7O3 and a molecular weight of 587.99 g/mol. Its IUPAC name is 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
PubChem CID58047927
Molecular FormulaC27H25ClF3N7O3
Molecular Weight587.99 g/mol
Exact Mass587.17
IUPAC Name5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)c1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)c(C(=O)NC(C)C)c1
InChIInChI=1S/C27H25ClF3N7O3/c1-14(2)32-25(41)20-10-17(16(4)39)9-15(3)19(20)12-24(40)23-11-18(13-37-35-26(33-36-37)27(29,30)31)34-38(23)22-8-6-5-7-21(22)28/h5-11,14H,12-13H2,1-4H3,(H,32,41)
InChIKeyPSBFYBBVDHKYDM-UHFFFAOYSA-N
XLogP4.65
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.99
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
CID 66772777
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
CID 66773058
N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
CID 66773062
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
CID 24989375
2-(2-chlorophenyl)-N-[(1S)-1-naphthalen-1-ylethyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 57458653
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thian-4-yl)benzamide
CID 58047696
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58047736
N-benzyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
CID 58047763
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 58047777
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 58047788
N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3,5-dimethylbenzamide
CID 58047791
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide
CID 58047825

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide (CID 58047927) is 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide is CC(=O)c1cc(C)c(CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)c(C(=O)NC(C)C)c1.
What is the InChIKey of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is PSBFYBBVDHKYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3/c1-14(2)32-25(41)20-10-17(16(4)39)9-15(3)19(20)12-24(40)23-11-18(13-37-35-26(33-36-37)27(29,30)31)34-38(23)22-8-6-5-7-21(22)28/h5-11,14H,12-13H2,1-4H3,(H,32,41).
What are the key properties of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide?
5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 587.99 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 58047927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).