2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C31H21ClF6N8O3 — CID 58047724

IUPAC2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
InChIInChI=1S/C31H21ClF6N8O3/c1-17-10-19(14-39)11-23(28(48)40-15-18-6-8-21(9-7-18)49-31(36,37)38)22(17)13-27(47)26-12-20(16-45-43-29(41-44-45)30(33,34)35)42-46(26)25-5-3-2-4-24(25)32/h2-12H,13,15-16H2,1H3,(H,40,48)
InChIKeyPLDQJBNEAQYUAH-UHFFFAOYSA-N
MW703.00 g/mol
LogP6.01
Rot. Bonds10

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047724) has the molecular formula C31H21ClF6N8O3 and a molecular weight of 703.00 g/mol. Its IUPAC name is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID58047724
Molecular FormulaC31H21ClF6N8O3
Molecular Weight703.00 g/mol
Exact Mass702.13
IUPAC Name2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
InChIInChI=1S/C31H21ClF6N8O3/c1-17-10-19(14-39)11-23(28(48)40-15-18-6-8-21(9-7-18)49-31(36,37)38)22(17)13-27(47)26-12-20(16-45-43-29(41-44-45)30(33,34)35)42-46(26)25-5-3-2-4-24(25)32/h2-12H,13,15-16H2,1H3,(H,40,48)
InChIKeyPLDQJBNEAQYUAH-UHFFFAOYSA-N
XLogP6.01
TPSA140.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazole-3-carboxamide
CID 66772654
4-[[5-[1-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 10257664
4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 11757975
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047695
5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047697
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047698
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047705
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
CID 58047719
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
CID 58047720
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
CID 58047733
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
5-cyano-2-[2-[1-(2,6-dichlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 58047737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047724) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.
What is the InChIKey of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is PLDQJBNEAQYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF6N8O3/c1-17-10-19(14-39)11-23(28(48)40-15-18-6-8-21(9-7-18)49-31(36,37)38)22(17)13-27(47)26-12-20(16-45-43-29(41-44-45)30(33,34)35)42-46(26)25-5-3-2-4-24(25)32/h2-12H,13,15-16H2,1H3,(H,40,48).
What are the key properties of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 703.00 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).