6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide

C28H20Cl3F3N8O2 — CID 58047699

IUPAC6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H20Cl3F3N8O2/c1-15-4-9-20(30)24(26(44)36-13-16-5-7-17(29)8-6-16)19(15)12-23(43)22-11-18(14-41-39-27(37-40-41)28(32,33)34)38-42(22)25-21(31)3-2-10-35-25/h2-11H,12-14H2,1H3,(H,36,44)
InChIKeyQZXGUHQCUWKIBK-UHFFFAOYSA-N
MW663.88 g/mol
LogP5.94
Rot. Bonds9

About 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide

6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 58047699) has the molecular formula C28H20Cl3F3N8O2 and a molecular weight of 663.88 g/mol. Its IUPAC name is 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID58047699
Molecular FormulaC28H20Cl3F3N8O2
Molecular Weight663.88 g/mol
Exact Mass662.07
IUPAC Name6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H20Cl3F3N8O2/c1-15-4-9-20(30)24(26(44)36-13-16-5-7-17(29)8-6-16)19(15)12-23(43)22-11-18(14-41-39-27(37-40-41)28(32,33)34)38-42(22)25-21(31)3-2-10-35-25/h2-11H,12-14H2,1H3,(H,36,44)
InChIKeyQZXGUHQCUWKIBK-UHFFFAOYSA-N
XLogP5.94
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.88
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide (CID 58047699) is 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide is Cc1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is QZXGUHQCUWKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl3F3N8O2/c1-15-4-9-20(30)24(26(44)36-13-16-5-7-17(29)8-6-16)19(15)12-23(43)22-11-18(14-41-39-27(37-40-41)28(32,33)34)38-42(22)25-21(31)3-2-10-35-25/h2-11H,12-14H2,1H3,(H,36,44).
What are the key properties of 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?
6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 663.88 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 58047699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).