tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C28H28ClF3N4O3 — CID 88564756

About tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 88564756) has the molecular formula C28H28ClF3N4O3 and a molecular weight of 561.00 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 88564756
• Molecular Formula: C28H28ClF3N4O3
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.18
• IUPAC Name: tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2ccc(/C(N)=N/O)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C28H28ClF3N4O3/c1-27(2,3)39-26(37)34-23-12-13-36(19-9-10-20(22(29)15-19)25(33)35-38)24-11-6-17(14-21(23)24)16-4-7-18(8-5-16)28(30,31)32/h4-11,14-15,23,38H,12-13H2,1-3H3,(H2,33,35)(H,34,37)
• InChIKey: DHIRELJFDJMJGU-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 100.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 88564756) is tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(/C(N)=N/O)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.

What is the InChIKey of tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is DHIRELJFDJMJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O3/c1-27(2,3)39-26(37)34-23-12-13-36(19-9-10-20(22(29)15-19)25(33)35-38)24-11-6-17(14-21(23)24)16-4-7-18(8-5-16)28(30,31)32/h4-11,14-15,23,38H,12-13H2,1-3H3,(H2,33,35)(H,34,37).

What are the key properties of tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 561.00 g/mol, XLogP of 7.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 88564756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).