4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C31H38F3N7O3 — CID 23550047

IUPAC4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H38F3N7O3/c1-30(2,3)22-10-12-23(13-11-22)41(17-19-6-8-21(9-7-19)27(42)36-28-37-39-40-38-28)29(43)35-26-15-14-24(44-18-20-4-5-20)16-25(26)31(32,33)34/h6-9,14-16,20,22-23H,4-5,10-13,17-18H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyXNOUQAUZWGVKRI-UHFFFAOYSA-N
MW613.69 g/mol
LogP6.90
Rot. Bonds9

About 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550047) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23550047
Molecular FormulaC31H38F3N7O3
Molecular Weight613.69 g/mol
Exact Mass613.30
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H38F3N7O3/c1-30(2,3)22-10-12-23(13-11-22)41(17-19-6-8-21(9-7-19)27(42)36-28-37-39-40-38-28)29(43)35-26-15-14-24(44-18-20-4-5-20)16-25(26)31(32,33)34/h6-9,14-16,20,22-23H,4-5,10-13,17-18H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyXNOUQAUZWGVKRI-UHFFFAOYSA-N
XLogP6.90
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550047) is 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is XNOUQAUZWGVKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c1-30(2,3)22-10-12-23(13-11-22)41(17-19-6-8-21(9-7-19)27(42)36-28-37-39-40-38-28)29(43)35-26-15-14-24(44-18-20-4-5-20)16-25(26)31(32,33)34/h6-9,14-16,20,22-23H,4-5,10-13,17-18H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 613.69 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).