(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide

C28H30F4N2O4S — CID 155013711

IUPAC(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2ccc(C(F)(F)F)c(F)c2)C2CC2)N(C(=O)c2cccc(S(=O)(=O)C3CC3)c2)[C@@H]1C
InChIInChI=1S/C28H30F4N2O4S/c1-15-12-24(26(35)33-25(17-6-7-17)18-8-11-22(23(29)14-18)28(30,31)32)34(16(15)2)27(36)19-4-3-5-21(13-19)39(37,38)20-9-10-20/h3-5,8,11,13-17,20,24-25H,6-7,9-10,12H2,1-2H3,(H,33,35)/t15-,16-,24-,25?/m1/s1
InChIKeyDWCINYGYSIRVRX-OCDHWSTJSA-N
MW566.62 g/mol
LogP5.29
Rot. Bonds7

About (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide

(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide (PubChem CID 155013711) has the molecular formula C28H30F4N2O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide
PubChem CID155013711
Molecular FormulaC28H30F4N2O4S
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2ccc(C(F)(F)F)c(F)c2)C2CC2)N(C(=O)c2cccc(S(=O)(=O)C3CC3)c2)[C@@H]1C
InChIInChI=1S/C28H30F4N2O4S/c1-15-12-24(26(35)33-25(17-6-7-17)18-8-11-22(23(29)14-18)28(30,31)32)34(16(15)2)27(36)19-4-3-5-21(13-19)39(37,38)20-9-10-20/h3-5,8,11,13-17,20,24-25H,6-7,9-10,12H2,1-2H3,(H,33,35)/t15-,16-,24-,25?/m1/s1
InChIKeyDWCINYGYSIRVRX-OCDHWSTJSA-N
XLogP5.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide (CID 155013711) is (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)NC(c2ccc(C(F)(F)F)c(F)c2)C2CC2)N(C(=O)c2cccc(S(=O)(=O)C3CC3)c2)[C@@H]1C.
What is the InChIKey of (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide?
The InChIKey is DWCINYGYSIRVRX-OCDHWSTJSA-N. The full InChI is InChI=1S/C28H30F4N2O4S/c1-15-12-24(26(35)33-25(17-6-7-17)18-8-11-22(23(29)14-18)28(30,31)32)34(16(15)2)27(36)19-4-3-5-21(13-19)39(37,38)20-9-10-20/h3-5,8,11,13-17,20,24-25H,6-7,9-10,12H2,1-2H3,(H,33,35)/t15-,16-,24-,25?/m1/s1.
What are the key properties of (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide?
(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155013711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).