(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile

C49H49ClF3N3O6S3 — CID 58080204

IUPAC(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile
SMILESN#C[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(C[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C49H49ClF3N3O6S3/c50-40-15-10-36(11-16-40)44-8-4-5-9-45(44)46(32-54)37-21-24-56(25-22-37)41-17-12-38(13-18-41)47(57)34-64(58,59)43-19-14-39(48(31-43)65(60,61)49(51,52)53)30-35(20-23-55-26-28-62-29-27-55)33-63-42-6-2-1-3-7-42/h1-19,31,35,37,46H,20-30,33-34H2/t35-,46+/m0/s1
InChIKeyYWPZOSVPZICZAP-NRAZXFGKSA-N
MW964.59 g/mol
LogP10.15
Rot. Bonds17

About (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile

(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile (PubChem CID 58080204) has the molecular formula C49H49ClF3N3O6S3 and a molecular weight of 964.59 g/mol. Its IUPAC name is (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile
PubChem CID58080204
Molecular FormulaC49H49ClF3N3O6S3
Molecular Weight964.59 g/mol
Exact Mass963.24
IUPAC Name(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile
SMILESN#C[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(C[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C49H49ClF3N3O6S3/c50-40-15-10-36(11-16-40)44-8-4-5-9-45(44)46(32-54)37-21-24-56(25-22-37)41-17-12-38(13-18-41)47(57)34-64(58,59)43-19-14-39(48(31-43)65(60,61)49(51,52)53)30-35(20-23-55-26-28-62-29-27-55)33-63-42-6-2-1-3-7-42/h1-19,31,35,37,46H,20-30,33-34H2/t35-,46+/m0/s1
InChIKeyYWPZOSVPZICZAP-NRAZXFGKSA-N
XLogP10.15
TPSA124.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.59
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile with MolForge

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Related Compounds

1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 58080116
ditert-butyl [(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[2-[4-[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]methoxy]methyl phosphate
CID 58080145
1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 58080120
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
4-[4-[(R)-[(2-aminoacetyl)amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125171
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 174696347
[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate
CID 123708323
1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 158997135
tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
CID 164961670
tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 173012086
2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 154199135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile?
The IUPAC name of (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile (CID 58080204) is (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile is N#C[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(C[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile?
The InChIKey is YWPZOSVPZICZAP-NRAZXFGKSA-N. The full InChI is InChI=1S/C49H49ClF3N3O6S3/c50-40-15-10-36(11-16-40)44-8-4-5-9-45(44)46(32-54)37-21-24-56(25-22-37)41-17-12-38(13-18-41)47(57)34-64(58,59)43-19-14-39(48(31-43)65(60,61)49(51,52)53)30-35(20-23-55-26-28-62-29-27-55)33-63-42-6-2-1-3-7-42/h1-19,31,35,37,46H,20-30,33-34H2/t35-,46+/m0/s1.
What are the key properties of (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile?
(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile has a molecular weight of 964.59 g/mol, XLogP of 10.15, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 58080204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).