N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide

C25H17ClF6N2O2 — CID 127043280

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClF6N2O2/c26-18-8-5-15(6-9-18)23(36)34-20-4-2-1-3-14(20)7-10-21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-6,8-9,11-13,21H,7,10H2,(H,33,35)
InChIKeyNGVTTZGPCQPNJS-UHFFFAOYSA-N
MW526.86 g/mol
LogP6.98
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 127043280) has the molecular formula C25H17ClF6N2O2 and a molecular weight of 526.86 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID127043280
Molecular FormulaC25H17ClF6N2O2
Molecular Weight526.86 g/mol
Exact Mass526.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClF6N2O2/c26-18-8-5-15(6-9-18)23(36)34-20-4-2-1-3-14(20)7-10-21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-6,8-9,11-13,21H,7,10H2,(H,33,35)
InChIKeyNGVTTZGPCQPNJS-UHFFFAOYSA-N
XLogP6.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide (CID 127043280) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccccc2N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is NGVTTZGPCQPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF6N2O2/c26-18-8-5-15(6-9-18)23(36)34-20-4-2-1-3-14(20)7-10-21(34)22(35)33-19-12-16(24(27,28)29)11-17(13-19)25(30,31)32/h1-6,8-9,11-13,21H,7,10H2,(H,33,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 526.86 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-chlorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 127043280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).