4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide

C29H34F3N7O4 — CID 11951496

About 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide

4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide (PubChem CID 11951496) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
• PubChem CID: 11951496
• Molecular Formula: C29H34F3N7O4
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.26
• IUPAC Name: 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
• SMILES: CC(C)(C)C1CCC(N(C(=O)Nc2cccc(OC(F)(F)F)c2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
• InChI: InChI=1S/C29H34F3N7O4/c1-28(2,3)18-8-10-20(11-9-18)39(27(41)33-19-5-4-6-21(16-19)43-29(30,31)32)23-13-14-42-24-15-17(7-12-22(23)24)25(40)34-26-35-37-38-36-26/h4-7,12,15-16,18,20,23H,8-11,13-14H2,1-3H3,(H,33,41)(H2,34,35,36,37,38,40)
• InChIKey: DFJYSMRECKMNKN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

The IUPAC name of 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide (CID 11951496) is 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide.

What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

The canonical SMILES for 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide is CC(C)(C)C1CCC(N(C(=O)Nc2cccc(OC(F)(F)F)c2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1.

What is the InChIKey of 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

The InChIKey is DFJYSMRECKMNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O4/c1-28(2,3)18-8-10-20(11-9-18)39(27(41)33-19-5-4-6-21(16-19)43-29(30,31)32)23-13-14-42-24-15-17(7-12-22(23)24)25(40)34-26-35-37-38-36-26/h4-7,12,15-16,18,20,23H,8-11,13-14H2,1-3H3,(H,33,41)(H2,34,35,36,37,38,40).

What are the key properties of 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide has a molecular weight of 601.63 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide is sourced from PubChem (CID 11951496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).