N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide

C27H32Cl2F3N3O4S — CID 67327283

IUPACN-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C1CN(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2F3N3O4S/c1-17(39-21-7-5-19(6-8-21)27(30,31)32)22-15-35(16-23(22)18-4-9-24(28)25(29)14-18)26(36)34-12-10-20(11-13-34)33(2)40(3,37)38/h4-9,14,17,20,22-23H,10-13,15-16H2,1-3H3
InChIKeyOWYZLUMSVXVTSE-UHFFFAOYSA-N
MW622.54 g/mol
LogP5.97
Rot. Bonds6

About N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 67327283) has the molecular formula C27H32Cl2F3N3O4S and a molecular weight of 622.54 g/mol. Its IUPAC name is N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID67327283
Molecular FormulaC27H32Cl2F3N3O4S
Molecular Weight622.54 g/mol
Exact Mass621.14
IUPAC NameN-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C1CN(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2F3N3O4S/c1-17(39-21-7-5-19(6-8-21)27(30,31)32)22-15-35(16-23(22)18-4-9-24(28)25(29)14-18)26(36)34-12-10-20(11-13-34)33(2)40(3,37)38/h4-9,14,17,20,22-23H,10-13,15-16H2,1-3H3
InChIKeyOWYZLUMSVXVTSE-UHFFFAOYSA-N
XLogP5.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443
1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 162556354
1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
CID 67328503
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 67131473
(2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609422
(6-chloro-3-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609440
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 25211569
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 67327283) is N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide is CC(Oc1ccc(C(F)(F)F)cc1)C1CN(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is OWYZLUMSVXVTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F3N3O4S/c1-17(39-21-7-5-19(6-8-21)27(30,31)32)22-15-35(16-23(22)18-4-9-24(28)25(29)14-18)26(36)34-12-10-20(11-13-34)33(2)40(3,37)38/h4-9,14,17,20,22-23H,10-13,15-16H2,1-3H3.
What are the key properties of N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 622.54 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 67327283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).