4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide

C30H31F5N2O4S — CID 146298574

IUPAC4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
SMILESCCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1c(F)cc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1F
InChIInChI=1S/C30H31F5N2O4S/c1-3-41-18-24-13-22(20-7-9-23(10-8-20)30(33,34)35)17-37(24)28-26(31)14-21(15-27(28)32)29(38)36-16-19-5-11-25(12-6-19)42(39,40)4-2/h5-12,14-15,22,24H,3-4,13,16-18H2,1-2H3,(H,36,38)/t22?,24-/m0/s1
InChIKeyCNHGGJYADMCPJT-GITCGBDTSA-N
MW610.65 g/mol
LogP6.11
Rot. Bonds10

About 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide

4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide (PubChem CID 146298574) has the molecular formula C30H31F5N2O4S and a molecular weight of 610.65 g/mol. Its IUPAC name is 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
PubChem CID146298574
Molecular FormulaC30H31F5N2O4S
Molecular Weight610.65 g/mol
Exact Mass610.19
IUPAC Name4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
SMILESCCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1c(F)cc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1F
InChIInChI=1S/C30H31F5N2O4S/c1-3-41-18-24-13-22(20-7-9-23(10-8-20)30(33,34)35)17-37(24)28-26(31)14-21(15-27(28)32)29(38)36-16-19-5-11-25(12-6-19)42(39,40)4-2/h5-12,14-15,22,24H,3-4,13,16-18H2,1-2H3,(H,36,38)/t22?,24-/m0/s1
InChIKeyCNHGGJYADMCPJT-GITCGBDTSA-N
XLogP6.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
6-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 146298452
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298337
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
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646608
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646592
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide?
The IUPAC name of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide (CID 146298574) is 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide is CCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1c(F)cc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1F.
What is the InChIKey of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide?
The InChIKey is CNHGGJYADMCPJT-GITCGBDTSA-N. The full InChI is InChI=1S/C30H31F5N2O4S/c1-3-41-18-24-13-22(20-7-9-23(10-8-20)30(33,34)35)17-37(24)28-26(31)14-21(15-27(28)32)29(38)36-16-19-5-11-25(12-6-19)42(39,40)4-2/h5-12,14-15,22,24H,3-4,13,16-18H2,1-2H3,(H,36,38)/t22?,24-/m0/s1.
What are the key properties of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide?
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide has a molecular weight of 610.65 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide is sourced from PubChem (CID 146298574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).