4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H30F3N7O4 — CID 23549980

IUPAC4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(CO)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H30F3N7O4/c31-30(32,33)44-26-15-12-24(16-23(26)18-41)34-29(43)40(25-13-10-21(11-14-25)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(42)35-28-36-38-39-37-28/h6-16,20,41H,1-5,17-18H2,(H,34,43)(H2,35,36,37,38,39,42)
InChIKeyMOZYQGRJYMUMNE-UHFFFAOYSA-N
MW609.61 g/mol
LogP6.13
Rot. Bonds9

About 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549980) has the molecular formula C30H30F3N7O4 and a molecular weight of 609.61 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549980
Molecular FormulaC30H30F3N7O4
Molecular Weight609.61 g/mol
Exact Mass609.23
IUPAC Name4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(CO)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H30F3N7O4/c31-30(32,33)44-26-15-12-24(16-23(26)18-41)34-29(43)40(25-13-10-21(11-14-25)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(42)35-28-36-38-39-37-28/h6-16,20,41H,1-5,17-18H2,(H,34,43)(H2,35,36,37,38,39,42)
InChIKeyMOZYQGRJYMUMNE-UHFFFAOYSA-N
XLogP6.13
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549980) is 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(CO)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is MOZYQGRJYMUMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O4/c31-30(32,33)44-26-15-12-24(16-23(26)18-41)34-29(43)40(25-13-10-21(11-14-25)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(42)35-28-36-38-39-37-28/h6-16,20,41H,1-5,17-18H2,(H,34,43)(H2,35,36,37,38,39,42).
What are the key properties of 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 609.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).