1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone

C17H18ClF3N4O — CID 177295664

IUPAC1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](N)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C17H18ClF3N4O/c1-9(26)25-7-11(22)5-12(8-25)23-15-6-16(17(19,20)21)24-14-3-2-10(18)4-13(14)15/h2-4,6,11-12H,5,7-8,22H2,1H3,(H,23,24)/t11-,12+/m0/s1
InChIKeyCGAKYNQKIHKKKS-NWDGAFQWSA-N
MW386.81 g/mol
LogP3.27
Rot. Bonds2

About 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone

1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 177295664) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID177295664
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](N)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C17H18ClF3N4O/c1-9(26)25-7-11(22)5-12(8-25)23-15-6-16(17(19,20)21)24-14-3-2-10(18)4-13(14)15/h2-4,6,11-12H,5,7-8,22H2,1H3,(H,23,24)/t11-,12+/m0/s1
InChIKeyCGAKYNQKIHKKKS-NWDGAFQWSA-N
XLogP3.27
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,5S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 177295711
N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 177295644
2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone
CID 167374606
3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide
CID 169217940
4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide
CID 163267229
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide
CID 170248985
2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-fluoro-3-methoxybenzamide
CID 163266943
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide
CID 167099163
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
CID 169084101
(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
CID 163229166
(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane
CID 165075591

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone (CID 177295664) is 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1C[C@@H](N)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.
What is the InChIKey of 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is CGAKYNQKIHKKKS-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-9(26)25-7-11(22)5-12(8-25)23-15-6-16(17(19,20)21)24-14-3-2-10(18)4-13(14)15/h2-4,6,11-12H,5,7-8,22H2,1H3,(H,23,24)/t11-,12+/m0/s1.
What are the key properties of 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone?
1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 386.81 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 177295664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).