3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (PubChem CID 174456894) has the molecular formula C28H27F9N2O4 and a molecular weight of 626.52 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

Molecular Properties

Compound Name	3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
PubChem CID	174456894
Molecular Formula	C28H27F9N2O4
Molecular Weight	626.52 g/mol
Exact Mass	626.18
IUPAC Name	3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
SMILES	COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C2CC2)N(CCCOC=O)c2ccc(C(F)(F)F)cc21
InChI	InChI=1S/C28H27F9N2O4/c1-42-25(41)39(14-16-9-19(27(32,33)34)11-20(10-16)28(35,36)37)24-13-23(17-3-4-17)38(7-2-8-43-15-40)22-6-5-18(12-21(22)24)26(29,30)31/h5-6,9-12,15,17,23-24H,2-4,7-8,13-14H2,1H3
InChIKey	UWPNUQNJFVFXQY-UHFFFAOYSA-N
XLogP	7.60
TPSA	59.08 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (CID 174456894) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C2CC2)N(CCCOC=O)c2ccc(C(F)(F)F)cc21.

What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The InChIKey is UWPNUQNJFVFXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N2O4/c1-42-25(41)39(14-16-9-19(27(32,33)34)11-20(10-16)28(35,36)37)24-13-23(17-3-4-17)38(7-2-8-43-15-40)22-6-5-18(12-21(22)24)26(29,30)31/h5-6,9-12,15,17,23-24H,2-4,7-8,13-14H2,1H3.

What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate has a molecular weight of 626.52 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is sourced from PubChem (CID 174456894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).