3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide

C28H35N5O3S — CID 135136409

IUPAC3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3nn(C(C)C)nc3C3CC3)C2)cc1
InChIInChI=1S/C28H35N5O3S/c1-4-37(35,36)23-14-10-20(11-15-23)16-29-28(34)32-17-24(21-8-6-5-7-9-21)25(18-32)27-26(22-12-13-22)30-33(31-27)19(2)3/h5-11,14-15,19,22,24-25H,4,12-13,16-18H2,1-3H3,(H,29,34)
InChIKeySXYHFMYWWLTQPZ-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.62
Rot. Bonds8

About 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide

3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 135136409) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID135136409
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3nn(C(C)C)nc3C3CC3)C2)cc1
InChIInChI=1S/C28H35N5O3S/c1-4-37(35,36)23-14-10-20(11-15-23)16-29-28(34)32-17-24(21-8-6-5-7-9-21)25(18-32)27-26(22-12-13-22)30-33(31-27)19(2)3/h5-11,14-15,19,22,24-25H,4,12-13,16-18H2,1-3H3,(H,29,34)
InChIKeySXYHFMYWWLTQPZ-UHFFFAOYSA-N
XLogP4.62
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 146430665
1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 157177926
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136433
3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136661
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136451
1-[3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 162247767
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
(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
3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 157411200
N-benzyl-3-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 121021056
3-(1-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 75477203

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide (CID 135136409) is 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3nn(C(C)C)nc3C3CC3)C2)cc1.
What is the InChIKey of 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is SXYHFMYWWLTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-4-37(35,36)23-14-10-20(11-15-23)16-29-28(34)32-17-24(21-8-6-5-7-9-21)25(18-32)27-26(22-12-13-22)30-33(31-27)19(2)3/h5-11,14-15,19,22,24-25H,4,12-13,16-18H2,1-3H3,(H,29,34).
What are the key properties of 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).