N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide

C22H20ClF3N4O2 — CID 163229042

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1cc[nH]c(=O)c1
InChIInChI=1S/C22H20ClF3N4O2/c23-13-4-5-17-16(9-13)18(11-19(30-17)22(24,25)26)28-14-2-1-3-15(10-14)29-21(32)12-6-7-27-20(31)8-12/h4-9,11,14-15H,1-3,10H2,(H,27,31)(H,28,30)(H,29,32)/t14-,15+/m0/s1
InChIKeyQCQNAMBEZQYNRE-LSDHHAIUSA-N
MW464.88 g/mol
LogP4.75
Rot. Bonds4

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide (PubChem CID 163229042) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide
PubChem CID163229042
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1cc[nH]c(=O)c1
InChIInChI=1S/C22H20ClF3N4O2/c23-13-4-5-17-16(9-13)18(11-19(30-17)22(24,25)26)28-14-2-1-3-15(10-14)29-21(32)12-6-7-27-20(31)8-12/h4-9,11,14-15H,1-3,10H2,(H,27,31)(H,28,30)(H,29,32)/t14-,15+/m0/s1
InChIKeyQCQNAMBEZQYNRE-LSDHHAIUSA-N
XLogP4.75
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]-2-oxo-1H-pyridine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide (CID 163229042) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1cc[nH]c(=O)c1.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide?
The InChIKey is QCQNAMBEZQYNRE-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-13-4-5-17-16(9-13)18(11-19(30-17)22(24,25)26)28-14-2-1-3-15(10-14)29-21(32)12-6-7-27-20(31)8-12/h4-9,11,14-15H,1-3,10H2,(H,27,31)(H,28,30)(H,29,32)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-1H-pyridine-4-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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]-2-oxo-1H-pyridine-4-carboxamide is sourced from PubChem (CID 163229042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).