3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one

C33H35F3N2O2 — CID 166632632

IUPAC3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C3CC3)ccc2[nH]c1=O
InChIInChI=1S/C33H35F3N2O2/c1-21(23-9-14-29(15-10-23)40-33(34,35)36)38(19-22-5-12-28(13-6-22)32(2,3)4)20-27-18-26-17-25(24-7-8-24)11-16-30(26)37-31(27)39/h5-6,9-18,21,24H,7-8,19-20H2,1-4H3,(H,37,39)/t21-/m0/s1
InChIKeyWHQVSIHTLBZQPM-NRFANRHFSA-N
MW548.65 g/mol
LogP8.36
Rot. Bonds8

About 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one

3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one (PubChem CID 166632632) has the molecular formula C33H35F3N2O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one
PubChem CID166632632
Molecular FormulaC33H35F3N2O2
Molecular Weight548.65 g/mol
Exact Mass548.27
IUPAC Name3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C3CC3)ccc2[nH]c1=O
InChIInChI=1S/C33H35F3N2O2/c1-21(23-9-14-29(15-10-23)40-33(34,35)36)38(19-22-5-12-28(13-6-22)32(2,3)4)20-27-18-26-17-25(24-7-8-24)11-16-30(26)37-31(27)39/h5-6,9-18,21,24H,7-8,19-20H2,1-4H3,(H,37,39)/t21-/m0/s1
InChIKeyWHQVSIHTLBZQPM-NRFANRHFSA-N
XLogP8.36
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one (CID 166632632) is 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one is C[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C3CC3)ccc2[nH]c1=O.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one?
The InChIKey is WHQVSIHTLBZQPM-NRFANRHFSA-N. The full InChI is InChI=1S/C33H35F3N2O2/c1-21(23-9-14-29(15-10-23)40-33(34,35)36)38(19-22-5-12-28(13-6-22)32(2,3)4)20-27-18-26-17-25(24-7-8-24)11-16-30(26)37-31(27)39/h5-6,9-18,21,24H,7-8,19-20H2,1-4H3,(H,37,39)/t21-/m0/s1.
What are the key properties of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one?
3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one has a molecular weight of 548.65 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-cyclopropyl-1H-quinolin-2-one is sourced from PubChem (CID 166632632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).