N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide

C26H23ClF3N5O — CID 163267123

IUPACN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide
SMILESO=C(NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C26H23ClF3N5O/c27-17-5-10-22-21(14-17)23(15-24(34-22)26(28,29)30)32-18-6-8-19(9-7-18)33-25(36)16-3-1-4-20(13-16)35-12-2-11-31-35/h1-5,10-15,18-19H,6-9H2,(H,32,34)(H,33,36)
InChIKeyPTCAZXSNIQGCJB-UHFFFAOYSA-N
MW513.95 g/mol
LogP6.25
Rot. Bonds5

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide (PubChem CID 163267123) has the molecular formula C26H23ClF3N5O and a molecular weight of 513.95 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide
PubChem CID163267123
Molecular FormulaC26H23ClF3N5O
Molecular Weight513.95 g/mol
Exact Mass513.15
IUPAC NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide
SMILESO=C(NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C26H23ClF3N5O/c27-17-5-10-22-21(14-17)23(15-24(34-22)26(28,29)30)32-18-6-8-19(9-7-18)33-25(36)16-3-1-4-20(13-16)35-12-2-11-31-35/h1-5,10-15,18-19H,6-9H2,(H,32,34)(H,33,36)
InChIKeyPTCAZXSNIQGCJB-UHFFFAOYSA-N
XLogP6.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
CID 163267091
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxamide
CID 163267359
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
4-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-5-carboxamide
CID 163267355
4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide
CID 164991990
2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-fluoro-3-methoxybenzamide
CID 163266943
2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide
CID 164787030
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 163267157
3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide
CID 163267352
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 163267125
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(3-methylphenyl)pyridine-4-carboxamide
CID 164787028

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide (CID 163267123) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide is O=C(NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cccc(-n2cccn2)c1.
What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide?
The InChIKey is PTCAZXSNIQGCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O/c27-17-5-10-22-21(14-17)23(15-24(34-22)26(28,29)30)32-18-6-8-19(9-7-18)33-25(36)16-3-1-4-20(13-16)35-12-2-11-31-35/h1-5,10-15,18-19H,6-9H2,(H,32,34)(H,33,36).
What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide?
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide has a molecular weight of 513.95 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 163267123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).