(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane

C24H30ClF3N4O2S — CID 165075591

IUPAC(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane
SMILESCC[C@@H](C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)N1CCCC1=O.S
InChIInChI=1S/C24H28ClF3N4O2.H2S/c1-2-20(32-11-3-4-22(32)33)23(34)30-16-8-6-15(7-9-16)29-19-13-21(24(26,27)28)31-18-10-5-14(25)12-17(18)19;/h5,10,12-13,15-16,20H,2-4,6-9,11H2,1H3,(H,29,31)(H,30,34);1H2/t15?,16?,20-;/m0./s1
InChIKeyUGEDRYRXNAQGSE-YCNYTNEESA-N
MW531.04 g/mol
LogP5.26
Rot. Bonds6

About (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane

(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane (PubChem CID 165075591) has the molecular formula C24H30ClF3N4O2S and a molecular weight of 531.04 g/mol. Its IUPAC name is (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane.

Molecular Properties

Compound Name(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane
PubChem CID165075591
Molecular FormulaC24H30ClF3N4O2S
Molecular Weight531.04 g/mol
Exact Mass530.17
IUPAC Name(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane
SMILESCC[C@@H](C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)N1CCCC1=O.S
InChIInChI=1S/C24H28ClF3N4O2.H2S/c1-2-20(32-11-3-4-22(32)33)23(34)30-16-8-6-15(7-9-16)29-19-13-21(24(26,27)28)31-18-10-5-14(25)12-17(18)19;/h5,10,12-13,15-16,20H,2-4,6-9,11H2,1H3,(H,29,31)(H,30,34);1H2/t15?,16?,20-;/m0./s1
InChIKeyUGEDRYRXNAQGSE-YCNYTNEESA-N
XLogP5.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane with MolForge

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Related Compounds

(E)-N1-(6-Chloro-2-(4-(trifluoromethyl)styryl)quinolin-4-yl)-N2,N2-dimethylethane-1,2-diamine
CID 154733037
2-[4-[(6-Chloroquinolin-4-yl)amino]piperidin-1-yl]acetamide
CID 72013407
6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 162647763
6-chloro-2-[(E)-2-phenylethenyl]-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 162648339
2-(2-acetamido-5-chlorophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
CID 162661214
2-(2-Methyl-quinoline-4ylamino)-n-(2-chlorophenyl)-acetamide
CID 46226504
1-Pyrrolidineacetamide, 2-oxo-N-(1,2,3,4-tetrahydro-9-acridinyl)-, monohydrochloride
CID 3078988
methanoic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-methylquinolin-4-yl)pyrrolidine-2-carboxamide
CID 44182260
2-(2,4-dichloroanilino)-N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]acetamide
CID 155517062
2-(2,4-dichloroanilino)-N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]acetamide
CID 155563448
US9611224, Example 47n
CID 89923230
1-[2-[(2-Chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one
CID 31672379

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane?
The IUPAC name of (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane (CID 165075591) is (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane.
What is the SMILES notation for (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane?
The canonical SMILES for (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane is CC[C@@H](C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)N1CCCC1=O.S.
What is the InChIKey of (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane?
The InChIKey is UGEDRYRXNAQGSE-YCNYTNEESA-N. The full InChI is InChI=1S/C24H28ClF3N4O2.H2S/c1-2-20(32-11-3-4-22(32)33)23(34)30-16-8-6-15(7-9-16)29-19-13-21(24(26,27)28)31-18-10-5-14(25)12-17(18)19;/h5,10,12-13,15-16,20H,2-4,6-9,11H2,1H3,(H,29,31)(H,30,34);1H2/t15?,16?,20-;/m0./s1.
What are the key properties of (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane?
(2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane has a molecular weight of 531.04 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-oxopyrrolidin-1-yl)butanamide;sulfane is sourced from PubChem (CID 165075591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).