N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide

C30H31F3N2O4S — CID 146298337

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
SMILESCCC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C30H31F3N2O4S/c1-3-28(36)27-17-23(21-7-11-24(12-8-21)30(31,32)33)19-35(27)25-13-9-22(10-14-25)29(37)34-18-20-5-15-26(16-6-20)40(38,39)4-2/h5-16,23,27H,3-4,17-19H2,1-2H3,(H,34,37)/t23?,27-/m0/s1
InChIKeyCXLTVZGHJOHJOX-JVHFYALYSA-N
MW572.65 g/mol
LogP5.77
Rot. Bonds9

About N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide (PubChem CID 146298337) has the molecular formula C30H31F3N2O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
PubChem CID146298337
Molecular FormulaC30H31F3N2O4S
Molecular Weight572.65 g/mol
Exact Mass572.20
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
SMILESCCC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C30H31F3N2O4S/c1-3-28(36)27-17-23(21-7-11-24(12-8-21)30(31,32)33)19-35(27)25-13-9-22(10-14-25)29(37)34-18-20-5-15-26(16-6-20)40(38,39)4-2/h5-16,23,27H,3-4,17-19H2,1-2H3,(H,34,37)/t23?,27-/m0/s1
InChIKeyCXLTVZGHJOHJOX-JVHFYALYSA-N
XLogP5.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
CID 146298574
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646608
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 146298345
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide (CID 146298337) is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide is CCC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
The InChIKey is CXLTVZGHJOHJOX-JVHFYALYSA-N. The full InChI is InChI=1S/C30H31F3N2O4S/c1-3-28(36)27-17-23(21-7-11-24(12-8-21)30(31,32)33)19-35(27)25-13-9-22(10-14-25)29(37)34-18-20-5-15-26(16-6-20)40(38,39)4-2/h5-16,23,27H,3-4,17-19H2,1-2H3,(H,34,37)/t23?,27-/m0/s1.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide has a molecular weight of 572.65 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 146298337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).