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

C28H28ClF3N4O3 — CID 154043121

IUPACtert-butyl N-[1-[3-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(N)=NO)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=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)
InChIKeyDHIRELJFDJMJGU-UHFFFAOYSA-N
MW561.00 g/mol
LogP7.23
Rot. Bonds4

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

tert-butyl N-[1-[3-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 154043121) 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-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID154043121
Molecular FormulaC28H28ClF3N4O3
Molecular Weight561.00 g/mol
Exact Mass560.18
IUPAC Nametert-butyl N-[1-[3-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(N)=NO)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=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)
InChIKeyDHIRELJFDJMJGU-UHFFFAOYSA-N
XLogP7.23
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-4-(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-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 154043121) is tert-butyl N-[1-[3-chloro-4-(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-(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-(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)=NO)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of tert-butyl N-[1-[3-chloro-4-(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-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
tert-butyl N-[1-[3-chloro-4-(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-(N'-hydroxycarbamimidoyl)phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 154043121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).