4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C27H24F3N7O — CID 67765570

IUPAC4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC1(c2cc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCc4nn[nH]n4)cc3)n2)C=CC=CC1
InChIInChI=1S/C27H24F3N7O/c1-26(13-3-2-4-14-26)23-15-22(19-9-11-21(12-10-19)27(28,29)30)37(34-23)17-18-5-7-20(8-6-18)25(38)31-16-24-32-35-36-33-24/h2-13,15H,14,16-17H2,1H3,(H,31,38)(H,32,33,35,36)
InChIKeyDSFGBOOOHOHYFF-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.83
Rot. Bonds7

About 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 67765570) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID67765570
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC1(c2cc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCc4nn[nH]n4)cc3)n2)C=CC=CC1
InChIInChI=1S/C27H24F3N7O/c1-26(13-3-2-4-14-26)23-15-22(19-9-11-21(12-10-19)27(28,29)30)37(34-23)17-18-5-7-20(8-6-18)25(38)31-16-24-32-35-36-33-24/h2-13,15H,14,16-17H2,1H3,(H,31,38)(H,32,33,35,36)
InChIKeyDSFGBOOOHOHYFF-UHFFFAOYSA-N
XLogP4.83
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 67765570) is 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC1(c2cc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCc4nn[nH]n4)cc3)n2)C=CC=CC1.
What is the InChIKey of 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is DSFGBOOOHOHYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-26(13-3-2-4-14-26)23-15-22(19-9-11-21(12-10-19)27(28,29)30)37(34-23)17-18-5-7-20(8-6-18)25(38)31-16-24-32-35-36-33-24/h2-13,15H,14,16-17H2,1H3,(H,31,38)(H,32,33,35,36).
What are the key properties of 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 519.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 67765570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).