2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

C28H32Cl2F3N3O5S — CID 173138041

IUPAC2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(c3c(C(=O)NC)ccc(OC)c3C(F)(F)F)C2)CC1
InChIInChI=1S/C28H32Cl2F3N3O5S/c1-4-42(39,40)36-11-9-16(10-12-36)27(38)35-14-19(17-5-7-21(29)22(30)13-17)20(15-35)24-18(26(37)34-2)6-8-23(41-3)25(24)28(31,32)33/h5-8,13,16,19-20H,4,9-12,14-15H2,1-3H3,(H,34,37)
InChIKeyRXGOQBJSGIVJBU-UHFFFAOYSA-N
MW650.55 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 173138041) has the molecular formula C28H32Cl2F3N3O5S and a molecular weight of 650.55 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID173138041
Molecular FormulaC28H32Cl2F3N3O5S
Molecular Weight650.55 g/mol
Exact Mass649.14
IUPAC Name2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(c3c(C(=O)NC)ccc(OC)c3C(F)(F)F)C2)CC1
InChIInChI=1S/C28H32Cl2F3N3O5S/c1-4-42(39,40)36-11-9-16(10-12-36)27(38)35-14-19(17-5-7-21(29)22(30)13-17)20(15-35)24-18(26(37)34-2)6-8-23(41-3)25(24)28(31,32)33/h5-8,13,16,19-20H,4,9-12,14-15H2,1-3H3,(H,34,37)
InChIKeyRXGOQBJSGIVJBU-UHFFFAOYSA-N
XLogP5.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241900
N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 44545515
N-[4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241696
2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87434399
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
CID 91210796
2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87586681
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-ethyl-3-methylurea
CID 86655670
2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 87241670
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 173138041) is 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is CCS(=O)(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(c3c(C(=O)NC)ccc(OC)c3C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is RXGOQBJSGIVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F3N3O5S/c1-4-42(39,40)36-11-9-16(10-12-36)27(38)35-14-19(17-5-7-21(29)22(30)13-17)20(15-35)24-18(26(37)34-2)6-8-23(41-3)25(24)28(31,32)33/h5-8,13,16,19-20H,4,9-12,14-15H2,1-3H3,(H,34,37).
What are the key properties of 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 650.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 173138041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).