4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide

C32H20Cl2F6N8O3 — CID 58047721

IUPAC4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1cc2ccccc2c(Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C32H20Cl2F6N8O3/c33-23-9-5-11-41-28(23)48-24(13-19(44-48)16-47-45-30(43-46-47)31(35,36)37)25(49)14-21-22(12-17-6-1-3-8-20(17)27(21)34)29(50)42-15-18-7-2-4-10-26(18)51-32(38,39)40/h1-13H,14-16H2,(H,42,50)
InChIKeyJSOBTKQSVOYNAA-UHFFFAOYSA-N
MW749.46 g/mol
LogP7.03
Rot. Bonds10

About 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide

4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide (PubChem CID 58047721) has the molecular formula C32H20Cl2F6N8O3 and a molecular weight of 749.46 g/mol. Its IUPAC name is 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide
PubChem CID58047721
Molecular FormulaC32H20Cl2F6N8O3
Molecular Weight749.46 g/mol
Exact Mass748.09
IUPAC Name4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1cc2ccccc2c(Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C32H20Cl2F6N8O3/c33-23-9-5-11-41-28(23)48-24(13-19(44-48)16-47-45-30(43-46-47)31(35,36)37)25(49)14-21-22(12-17-6-1-3-8-20(17)27(21)34)29(50)42-15-18-7-2-4-10-26(18)51-32(38,39)40/h1-13H,14-16H2,(H,42,50)
InChIKeyJSOBTKQSVOYNAA-UHFFFAOYSA-N
XLogP7.03
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.46
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide (CID 58047721) is 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1cc2ccccc2c(Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
The InChIKey is JSOBTKQSVOYNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Cl2F6N8O3/c33-23-9-5-11-41-28(23)48-24(13-19(44-48)16-47-45-30(43-46-47)31(35,36)37)25(49)14-21-22(12-17-6-1-3-8-20(17)27(21)34)29(50)42-15-18-7-2-4-10-26(18)51-32(38,39)40/h1-13H,14-16H2,(H,42,50).
What are the key properties of 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide?
4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide has a molecular weight of 749.46 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 58047721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).