5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C30H36F3N7O3 — CID 11950794

IUPAC5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIInChI=1S/C30H36F3N7O3/c1-29(2,3)20-8-12-22(13-9-20)40(28(42)34-21-10-14-23(15-11-21)43-30(31,32)33)25-6-4-5-18-17-19(7-16-24(18)25)26(41)35-27-36-38-39-37-27/h7,10-11,14-17,20,22,25H,4-6,8-9,12-13H2,1-3H3,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyCHYPABFSTPTACZ-UHFFFAOYSA-N
MW599.66 g/mol
LogP6.87
Rot. Bonds6

About 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 11950794) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID11950794
Molecular FormulaC30H36F3N7O3
Molecular Weight599.66 g/mol
Exact Mass599.28
IUPAC Name5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIInChI=1S/C30H36F3N7O3/c1-29(2,3)20-8-12-22(13-9-20)40(28(42)34-21-10-14-23(15-11-21)43-30(31,32)33)25-6-4-5-18-17-19(7-16-24(18)25)26(41)35-27-36-38-39-37-27/h7,10-11,14-17,20,22,25H,4-6,8-9,12-13H2,1-3H3,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyCHYPABFSTPTACZ-UHFFFAOYSA-N
XLogP6.87
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 11950794) is 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1.
What is the InChIKey of 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CHYPABFSTPTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-29(2,3)20-8-12-22(13-9-20)40(28(42)34-21-10-14-23(15-11-21)43-30(31,32)33)25-6-4-5-18-17-19(7-16-24(18)25)26(41)35-27-36-38-39-37-27/h7,10-11,14-17,20,22,25H,4-6,8-9,12-13H2,1-3H3,(H,34,42)(H2,35,36,37,38,39,41).
What are the key properties of 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 11950794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).