N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide

C22H24ClF3N4O — CID 163229029

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)N1CC2(CC2)C1
InChIInChI=1S/C22H24ClF3N4O/c23-13-4-5-17-16(8-13)18(10-19(29-17)22(24,25)26)27-14-2-1-3-15(9-14)28-20(31)30-11-21(12-30)6-7-21/h4-5,8,10,14-15H,1-3,6-7,9,11-12H2,(H,27,29)(H,28,31)/t14-,15+/m0/s1
InChIKeyYURFNLYWPKTUBQ-LSDHHAIUSA-N
MW452.91 g/mol
LogP5.44
Rot. Bonds3

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide (PubChem CID 163229029) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide
PubChem CID163229029
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)N1CC2(CC2)C1
InChIInChI=1S/C22H24ClF3N4O/c23-13-4-5-17-16(8-13)18(10-19(29-17)22(24,25)26)27-14-2-1-3-15(9-14)28-20(31)30-11-21(12-30)6-7-21/h4-5,8,10,14-15H,1-3,6-7,9,11-12H2,(H,27,29)(H,28,31)/t14-,15+/m0/s1
InChIKeyYURFNLYWPKTUBQ-LSDHHAIUSA-N
XLogP5.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
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-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide (CID 163229029) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)N1CC2(CC2)C1.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide?
The InChIKey is YURFNLYWPKTUBQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H24ClF3N4O/c23-13-4-5-17-16(8-13)18(10-19(29-17)22(24,25)26)27-14-2-1-3-15(9-14)28-20(31)30-11-21(12-30)6-7-21/h4-5,8,10,14-15H,1-3,6-7,9,11-12H2,(H,27,29)(H,28,31)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide has a molecular weight of 452.91 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-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-azaspiro[2.3]hexane-5-carboxamide is sourced from PubChem (CID 163229029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).