4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C31H30F3N7O3 — CID 23549835

IUPAC4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H30F3N7O3/c1-20(22-13-17-27(18-14-22)44-31(32,33)34)35-30(43)41(26-15-11-24(12-16-26)23-5-3-2-4-6-23)19-21-7-9-25(10-8-21)28(42)36-29-37-39-40-38-29/h5,7-18,20H,2-4,6,19H2,1H3,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyVMOWDUFDRYUVHR-UHFFFAOYSA-N
MW605.62 g/mol
LogP6.79
Rot. Bonds9

About 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549835) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549835
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC Name4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H30F3N7O3/c1-20(22-13-17-27(18-14-22)44-31(32,33)34)35-30(43)41(26-15-11-24(12-16-26)23-5-3-2-4-6-23)19-21-7-9-25(10-8-21)28(42)36-29-37-39-40-38-29/h5,7-18,20H,2-4,6,19H2,1H3,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyVMOWDUFDRYUVHR-UHFFFAOYSA-N
XLogP6.79
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549835) is 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VMOWDUFDRYUVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-20(22-13-17-27(18-14-22)44-31(32,33)34)35-30(43)41(26-15-11-24(12-16-26)23-5-3-2-4-6-23)19-21-7-9-25(10-8-21)28(42)36-29-37-39-40-38-29/h5,7-18,20H,2-4,6,19H2,1H3,(H,35,43)(H2,36,37,38,39,40,42).
What are the key properties of 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 605.62 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).