4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H28F2N6O2 — CID 22502038

IUPAC4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Cc2ccc(F)cc2F)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H28F2N6O2/c30-24-13-10-23(26(31)17-24)16-27(38)37(25-14-11-21(12-15-25)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(39)32-29-33-35-36-34-29/h6-15,17,20H,1-5,16,18H2,(H2,32,33,34,35,36,39)
InChIKeyOYWSLNVRFFLKNH-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.55
Rot. Bonds8

About 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22502038) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22502038
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Cc2ccc(F)cc2F)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H28F2N6O2/c30-24-13-10-23(26(31)17-24)16-27(38)37(25-14-11-21(12-15-25)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(39)32-29-33-35-36-34-29/h6-15,17,20H,1-5,16,18H2,(H2,32,33,34,35,36,39)
InChIKeyOYWSLNVRFFLKNH-UHFFFAOYSA-N
XLogP5.55
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22502038) is 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Cc2ccc(F)cc2F)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is OYWSLNVRFFLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c30-24-13-10-23(26(31)17-24)16-27(38)37(25-14-11-21(12-15-25)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(39)32-29-33-35-36-34-29/h6-15,17,20H,1-5,16,18H2,(H2,32,33,34,35,36,39).
What are the key properties of 4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 530.58 g/mol, XLogP of 5.55, 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-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22502038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).