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

C29H33BrF3N7O4 — CID 11952393

About 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide

6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide (PubChem CID 11952393) has the molecular formula C29H33BrF3N7O4 and a molecular weight of 680.53 g/mol. Its IUPAC name is 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
• PubChem CID: 11952393
• Molecular Formula: C29H33BrF3N7O4
• Molecular Weight: 680.53 g/mol
• Exact Mass: 679.17
• IUPAC Name: 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
• SMILES: CC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)c(Br)cc32)CC1
• InChI: InChI=1S/C29H33BrF3N7O4/c1-28(2,3)16-4-8-18(9-5-16)40(27(42)34-17-6-10-19(11-7-17)44-29(31,32)33)23-12-13-43-24-15-20(22(30)14-21(23)24)25(41)35-26-36-38-39-37-26/h6-7,10-11,14-16,18,23H,4-5,8-9,12-13H2,1-3H3,(H,34,42)(H2,35,36,37,38,39,41)
• InChIKey: YDMIJCZJCMNPSN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.53
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

The IUPAC name of 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide (CID 11952393) is 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide.

What is the SMILES notation for 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

The canonical SMILES for 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide is CC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)c(Br)cc32)CC1.

What is the InChIKey of 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

The InChIKey is YDMIJCZJCMNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF3N7O4/c1-28(2,3)16-4-8-18(9-5-16)40(27(42)34-17-6-10-19(11-7-17)44-29(31,32)33)23-12-13-43-24-15-20(22(30)14-21(23)24)25(41)35-26-36-38-39-37-26/h6-7,10-11,14-16,18,23H,4-5,8-9,12-13H2,1-3H3,(H,34,42)(H2,35,36,37,38,39,41).

What are the key properties of 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?

6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide has a molecular weight of 680.53 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide is sourced from PubChem (CID 11952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).