5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide

C29H23Cl2F3N8O2 — CID 58047712

IUPAC5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2cc(Cl)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c1
InChIInChI=1S/C29H23Cl2F3N8O2/c1-16-5-3-6-18(9-16)14-36-27(44)22-11-19(30)10-17(2)21(22)13-25(43)24-12-20(15-41-39-28(37-40-41)29(32,33)34)38-42(24)26-23(31)7-4-8-35-26/h3-12H,13-15H2,1-2H3,(H,36,44)
InChIKeyDDDRRZGZADTPTH-UHFFFAOYSA-N
MW643.46 g/mol
LogP5.60
Rot. Bonds9

About 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 58047712) has the molecular formula C29H23Cl2F3N8O2 and a molecular weight of 643.46 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide
PubChem CID58047712
Molecular FormulaC29H23Cl2F3N8O2
Molecular Weight643.46 g/mol
Exact Mass642.13
IUPAC Name5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2cc(Cl)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c1
InChIInChI=1S/C29H23Cl2F3N8O2/c1-16-5-3-6-18(9-16)14-36-27(44)22-11-19(30)10-17(2)21(22)13-25(43)24-12-20(15-41-39-28(37-40-41)29(32,33)34)38-42(24)26-23(31)7-4-8-35-26/h3-12H,13-15H2,1-2H3,(H,36,44)
InChIKeyDDDRRZGZADTPTH-UHFFFAOYSA-N
XLogP5.60
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide?
The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide (CID 58047712) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide?
The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide is Cc1cccc(CNC(=O)c2cc(Cl)cc(C)c2CC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c1.
What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide?
The InChIKey is DDDRRZGZADTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F3N8O2/c1-16-5-3-6-18(9-16)14-36-27(44)22-11-19(30)10-17(2)21(22)13-25(43)24-12-20(15-41-39-28(37-40-41)29(32,33)34)38-42(24)26-23(31)7-4-8-35-26/h3-12H,13-15H2,1-2H3,(H,36,44).
What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide?
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 643.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 58047712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).