N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C21H24ClF3N4O — CID 163229097

IUPACN-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)N1CCCC1
InChIInChI=1S/C21H24ClF3N4O/c22-13-6-7-17-16(10-13)18(12-19(28-17)21(23,24)25)26-14-4-3-5-15(11-14)27-20(30)29-8-1-2-9-29/h6-7,10,12,14-15H,1-5,8-9,11H2,(H,26,28)(H,27,30)/t14-,15?/m0/s1
InChIKeyZQJYWLAKJUVPHI-MLCCFXAWSA-N
MW440.90 g/mol
LogP5.44
Rot. Bonds3

About N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 163229097) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID163229097
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC NameN-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)N1CCCC1
InChIInChI=1S/C21H24ClF3N4O/c22-13-6-7-17-16(10-13)18(12-19(28-17)21(23,24)25)26-14-4-3-5-15(11-14)27-20(30)29-8-1-2-9-29/h6-7,10,12,14-15H,1-5,8-9,11H2,(H,26,28)(H,27,30)/t14-,15?/m0/s1
InChIKeyZQJYWLAKJUVPHI-MLCCFXAWSA-N
XLogP5.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 163229097) is N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is O=C(NC1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)N1CCCC1.
What is the InChIKey of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is ZQJYWLAKJUVPHI-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c22-13-6-7-17-16(10-13)18(12-19(28-17)21(23,24)25)26-14-4-3-5-15(11-14)27-20(30)29-8-1-2-9-29/h6-7,10,12,14-15H,1-5,8-9,11H2,(H,26,28)(H,27,30)/t14-,15?/m0/s1.
What are the key properties of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 440.90 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 163229097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).