4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

C31H29F3N6O2 — CID 20770348

IUPAC4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H29F3N6O2/c32-31(33,34)26-8-4-5-21(19-26)11-18-28(41)40(27-16-14-24(15-17-27)23-6-2-1-3-7-23)20-22-9-12-25(13-10-22)29(42)35-30-36-38-39-37-30/h4-5,8-19,23H,1-3,6-7,20H2,(H2,35,36,37,38,39,42)/b18-11+
InChIKeyVYSMKXDJZUVZQI-WOJGMQOQSA-N
MW574.61 g/mol
LogP6.77
Rot. Bonds8

About 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 20770348) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID20770348
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H29F3N6O2/c32-31(33,34)26-8-4-5-21(19-26)11-18-28(41)40(27-16-14-24(15-17-27)23-6-2-1-3-7-23)20-22-9-12-25(13-10-22)29(42)35-30-36-38-39-37-30/h4-5,8-19,23H,1-3,6-7,20H2,(H2,35,36,37,38,39,42)/b18-11+
InChIKeyVYSMKXDJZUVZQI-WOJGMQOQSA-N
XLogP6.77
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 20770348) is 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VYSMKXDJZUVZQI-WOJGMQOQSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c32-31(33,34)26-8-4-5-21(19-26)11-18-28(41)40(27-16-14-24(15-17-27)23-6-2-1-3-7-23)20-22-9-12-25(13-10-22)29(42)35-30-36-38-39-37-30/h4-5,8-19,23H,1-3,6-7,20H2,(H2,35,36,37,38,39,42)/b18-11+.
What are the key properties of 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 574.61 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 20770348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).