(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide

C30H30F6N2O4S — CID 153313938

IUPAC(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2C[C@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@](C)(c3ccccc3)C2)cc1
InChIInChI=1S/C30H30F6N2O4S/c1-3-43(41,42)24-15-9-20(10-16-24)17-37-26(39)38-18-25(27(2,19-38)22-7-5-4-6-8-22)21-11-13-23(14-12-21)28(40,29(31,32)33)30(34,35)36/h4-16,25,40H,3,17-19H2,1-2H3,(H,37,39)/t25-,27+/m1/s1
InChIKeyIQPMCGWRMVHGLH-VPUSJEBWSA-N
MW628.64 g/mol
LogP6.06
Rot. Bonds7

About (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide

(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide (PubChem CID 153313938) has the molecular formula C30H30F6N2O4S and a molecular weight of 628.64 g/mol. Its IUPAC name is (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
PubChem CID153313938
Molecular FormulaC30H30F6N2O4S
Molecular Weight628.64 g/mol
Exact Mass628.18
IUPAC Name(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2C[C@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@](C)(c3ccccc3)C2)cc1
InChIInChI=1S/C30H30F6N2O4S/c1-3-43(41,42)24-15-9-20(10-16-24)17-37-26(39)38-18-25(27(2,19-38)22-7-5-4-6-8-22)21-11-13-23(14-12-21)28(40,29(31,32)33)30(34,35)36/h4-16,25,40H,3,17-19H2,1-2H3,(H,37,39)/t25-,27+/m1/s1
InChIKeyIQPMCGWRMVHGLH-VPUSJEBWSA-N
XLogP6.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

2-(4-ethylsulfonylphenyl)-1-[(3R,4R)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 149393644
1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 153313944
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 134506950
(3S,4S)-N-benzyl-4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxamide;benzyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate;2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate;1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]phenyl]propan-2-ol
CID 161380989
1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134507077
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166266
2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 142754771
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136409
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide (CID 153313938) is (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2C[C@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@](C)(c3ccccc3)C2)cc1.
What is the InChIKey of (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is IQPMCGWRMVHGLH-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H30F6N2O4S/c1-3-43(41,42)24-15-9-20(10-16-24)17-37-26(39)38-18-25(27(2,19-38)22-7-5-4-6-8-22)21-11-13-23(14-12-21)28(40,29(31,32)33)30(34,35)36/h4-16,25,40H,3,17-19H2,1-2H3,(H,37,39)/t25-,27+/m1/s1.
What are the key properties of (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide?
(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 628.64 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153313938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).