6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one

C29H24ClF6N3O3S — CID 118329972

IUPAC6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc3)ccc2[nH]1
InChIInChI=1S/C29H24ClF6N3O3S/c30-21-8-3-18(4-9-21)27(17-1-6-20(7-2-17)28(31,32)33)19-5-10-24-23(15-19)25(16-26(40)38-24)37-22-11-13-39(14-12-22)43(41,42)29(34,35)36/h1-10,15-16,22,27H,11-14H2,(H2,37,38,40)
InChIKeyYDPKMPAOMQLUFC-UHFFFAOYSA-N
MW644.04 g/mol
LogP7.11
Rot. Bonds6

About 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one

6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one (PubChem CID 118329972) has the molecular formula C29H24ClF6N3O3S and a molecular weight of 644.04 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
PubChem CID118329972
Molecular FormulaC29H24ClF6N3O3S
Molecular Weight644.04 g/mol
Exact Mass643.11
IUPAC Name6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc3)ccc2[nH]1
InChIInChI=1S/C29H24ClF6N3O3S/c30-21-8-3-18(4-9-21)27(17-1-6-20(7-2-17)28(31,32)33)19-5-10-24-23(15-19)25(16-26(40)38-24)37-22-11-13-39(14-12-22)43(41,42)29(34,35)36/h1-10,15-16,22,27H,11-14H2,(H2,37,38,40)
InChIKeyYDPKMPAOMQLUFC-UHFFFAOYSA-N
XLogP7.11
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.04
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one (CID 118329972) is 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one is O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc3)ccc2[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The InChIKey is YDPKMPAOMQLUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF6N3O3S/c30-21-8-3-18(4-9-21)27(17-1-6-20(7-2-17)28(31,32)33)19-5-10-24-23(15-19)25(16-26(40)38-24)37-22-11-13-39(14-12-22)43(41,42)29(34,35)36/h1-10,15-16,22,27H,11-14H2,(H2,37,38,40).
What are the key properties of 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one has a molecular weight of 644.04 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 118329972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).