4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide

C31H27F4N7O4 — CID 67766147

IUPAC4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1cc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)ccc1C(=O)Nc1nn[nH]n1
InChIInChI=1S/C31H27F4N7O4/c1-18-15-19(7-13-24(18)27(43)37-28-38-40-41-39-28)17-42(23-11-8-21(9-12-23)20-5-3-2-4-6-20)29(44)36-22-10-14-26-25(16-22)30(32,33)46-31(34,35)45-26/h5,7-16H,2-4,6,17H2,1H3,(H,36,44)(H2,37,38,39,40,41,43)
InChIKeyWMHMSWRAHFCLGZ-UHFFFAOYSA-N
MW637.59 g/mol
LogP6.97
Rot. Bonds7

About 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide

4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 67766147) has the molecular formula C31H27F4N7O4 and a molecular weight of 637.59 g/mol. Its IUPAC name is 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide
PubChem CID67766147
Molecular FormulaC31H27F4N7O4
Molecular Weight637.59 g/mol
Exact Mass637.21
IUPAC Name4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1cc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)ccc1C(=O)Nc1nn[nH]n1
InChIInChI=1S/C31H27F4N7O4/c1-18-15-19(7-13-24(18)27(43)37-28-38-40-41-39-28)17-42(23-11-8-21(9-12-23)20-5-3-2-4-6-20)29(44)36-22-10-14-26-25(16-22)30(32,33)46-31(34,35)45-26/h5,7-16H,2-4,6,17H2,1H3,(H,36,44)(H2,37,38,39,40,41,43)
InChIKeyWMHMSWRAHFCLGZ-UHFFFAOYSA-N
XLogP6.97
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.59
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide (CID 67766147) is 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide is Cc1cc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)ccc1C(=O)Nc1nn[nH]n1.
What is the InChIKey of 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is WMHMSWRAHFCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N7O4/c1-18-15-19(7-13-24(18)27(43)37-28-38-40-41-39-28)17-42(23-11-8-21(9-12-23)20-5-3-2-4-6-20)29(44)36-22-10-14-26-25(16-22)30(32,33)46-31(34,35)45-26/h5,7-16H,2-4,6,17H2,1H3,(H,36,44)(H2,37,38,39,40,41,43).
What are the key properties of 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 637.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]-2-methyl-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 67766147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).