4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide

C28H34F5N3O5S — CID 156773919

IUPAC4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)CC1
InChIInChI=1S/C28H34F5N3O5S/c1-2-42(38,39)35-13-11-19(12-14-35)16-34-26(37)20-3-7-22(8-4-20)36-17-25(15-23(36)18-40-27(29)30)41-24-9-5-21(6-10-24)28(31,32)33/h3-10,19,23,25,27H,2,11-18H2,1H3,(H,34,37)/t23-,25-/m0/s1
InChIKeyBUNPIEFAAVWVFV-ZCYQVOJMSA-N
MW619.65 g/mol
LogP4.76
Rot. Bonds11

About 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide

4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide (PubChem CID 156773919) has the molecular formula C28H34F5N3O5S and a molecular weight of 619.65 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
PubChem CID156773919
Molecular FormulaC28H34F5N3O5S
Molecular Weight619.65 g/mol
Exact Mass619.21
IUPAC Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)CC1
InChIInChI=1S/C28H34F5N3O5S/c1-2-42(38,39)35-13-11-19(12-14-35)16-34-26(37)20-3-7-22(8-4-20)36-17-25(15-23(36)18-40-27(29)30)41-24-9-5-21(6-10-24)28(31,32)33/h3-10,19,23,25,27H,2,11-18H2,1H3,(H,34,37)/t23-,25-/m0/s1
InChIKeyBUNPIEFAAVWVFV-ZCYQVOJMSA-N
XLogP4.76
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
CID 156773930
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 156774567
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646608
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide (CID 156773919) is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)CC1.
What is the InChIKey of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide?
The InChIKey is BUNPIEFAAVWVFV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H34F5N3O5S/c1-2-42(38,39)35-13-11-19(12-14-35)16-34-26(37)20-3-7-22(8-4-20)36-17-25(15-23(36)18-40-27(29)30)41-24-9-5-21(6-10-24)28(31,32)33/h3-10,19,23,25,27H,2,11-18H2,1H3,(H,34,37)/t23-,25-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide?
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide has a molecular weight of 619.65 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 156773919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).