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

C22H27ClF3N5O — CID 163228920

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C22H27ClF3N5O/c1-30-7-9-31(10-8-30)21(32)28-16-4-2-3-15(12-16)27-19-13-20(22(24,25)26)29-18-6-5-14(23)11-17(18)19/h5-6,11,13,15-16H,2-4,7-10,12H2,1H3,(H,27,29)(H,28,32)/t15-,16+/m0/s1
InChIKeySGKRKQADOOKPQG-JKSUJKDBSA-N
MW469.94 g/mol
LogP4.59
Rot. Bonds3

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide (PubChem CID 163228920) has the molecular formula C22H27ClF3N5O and a molecular weight of 469.94 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide
PubChem CID163228920
Molecular FormulaC22H27ClF3N5O
Molecular Weight469.94 g/mol
Exact Mass469.19
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C22H27ClF3N5O/c1-30-7-9-31(10-8-30)21(32)28-16-4-2-3-15(12-16)27-19-13-20(22(24,25)26)29-18-6-5-14(23)11-17(18)19/h5-6,11,13,15-16H,2-4,7-10,12H2,1H3,(H,27,29)(H,28,32)/t15-,16+/m0/s1
InChIKeySGKRKQADOOKPQG-JKSUJKDBSA-N
XLogP4.59
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
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]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide (CID 163228920) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)CC1.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is SGKRKQADOOKPQG-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27ClF3N5O/c1-30-7-9-31(10-8-30)21(32)28-16-4-2-3-15(12-16)27-19-13-20(22(24,25)26)29-18-6-5-14(23)11-17(18)19/h5-6,11,13,15-16H,2-4,7-10,12H2,1H3,(H,27,29)(H,28,32)/t15-,16+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 469.94 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 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]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 163228920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).