2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone

C24H25ClF3N3O — CID 167374606

IUPAC2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone
SMILESCc1cn(C)cc1C(=O)C[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C24H25ClF3N3O/c1-14-12-31(2)13-19(14)22(32)9-15-4-3-5-17(8-15)29-21-11-23(24(26,27)28)30-20-7-6-16(25)10-18(20)21/h6-7,10-13,15,17H,3-5,8-9H2,1-2H3,(H,29,30)/t15-,17+/m1/s1
InChIKeyJCLFVPVBMZJFKG-WBVHZDCISA-N
MW463.93 g/mol
LogP6.80
Rot. Bonds5

About 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone

2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone (PubChem CID 167374606) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone
PubChem CID167374606
Molecular FormulaC24H25ClF3N3O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone
SMILESCc1cn(C)cc1C(=O)C[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C24H25ClF3N3O/c1-14-12-31(2)13-19(14)22(32)9-15-4-3-5-17(8-15)29-21-11-23(24(26,27)28)30-20-7-6-16(25)10-18(20)21/h6-7,10-13,15,17H,3-5,8-9H2,1-2H3,(H,29,30)/t15-,17+/m1/s1
InChIKeyJCLFVPVBMZJFKG-WBVHZDCISA-N
XLogP6.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone (CID 167374606) is 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone is Cc1cn(C)cc1C(=O)C[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.
What is the InChIKey of 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone?
The InChIKey is JCLFVPVBMZJFKG-WBVHZDCISA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c1-14-12-31(2)13-19(14)22(32)9-15-4-3-5-17(8-15)29-21-11-23(24(26,27)28)30-20-7-6-16(25)10-18(20)21/h6-7,10-13,15,17H,3-5,8-9H2,1-2H3,(H,29,30)/t15-,17+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone?
2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone has a molecular weight of 463.93 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 167374606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).