4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide

C26H21ClF3N7O3 — CID 25155097

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCc1nn[nH]n1
InChIInChI=1S/C26H21ClF3N7O3/c1-37(20-6-3-4-7-21(20)39-2)25(38)17-11-16(18-14-32-23(26(28,29)30)10-15(18)13-31)19(27)12-22(17)40-9-5-8-24-33-35-36-34-24/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,33,34,35,36)
InChIKeyCPERKYMVRSBBKC-UHFFFAOYSA-N
MW571.95 g/mol
LogP5.10
Rot. Bonds9

About 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide (PubChem CID 25155097) has the molecular formula C26H21ClF3N7O3 and a molecular weight of 571.95 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide
PubChem CID25155097
Molecular FormulaC26H21ClF3N7O3
Molecular Weight571.95 g/mol
Exact Mass571.13
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCc1nn[nH]n1
InChIInChI=1S/C26H21ClF3N7O3/c1-37(20-6-3-4-7-21(20)39-2)25(38)17-11-16(18-14-32-23(26(28,29)30)10-15(18)13-31)19(27)12-22(17)40-9-5-8-24-33-35-36-34-24/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,33,34,35,36)
InChIKeyCPERKYMVRSBBKC-UHFFFAOYSA-N
XLogP5.10
TPSA129.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide (CID 25155097) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCc1nn[nH]n1.
What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide?
The InChIKey is CPERKYMVRSBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O3/c1-37(20-6-3-4-7-21(20)39-2)25(38)17-11-16(18-14-32-23(26(28,29)30)10-15(18)13-31)19(27)12-22(17)40-9-5-8-24-33-35-36-34-24/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,33,34,35,36).
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide has a molecular weight of 571.95 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[3-(2H-tetrazol-5-yl)propoxy]benzamide is sourced from PubChem (CID 25155097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).