(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C29H34F4N2O4S — CID 162026073

IUPAC(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@H]1C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1
InChIInChI=1S/C29H34F4N2O4S/c1-28(2,3)34-24-12-10-19(40(4,38)39)15-22(24)27(37)35-13-5-6-25(35)26(36)16-21(17-7-8-17)20-11-9-18(14-23(20)30)29(31,32)33/h9-12,14-15,17,21,25,34H,5-8,13,16H2,1-4H3/t21-,25-/m1/s1
InChIKeyYVJSPKUENNAONP-PXDATVDWSA-N
MW582.66 g/mol
LogP6.22
Rot. Bonds8

About (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 162026073) has the molecular formula C29H34F4N2O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID162026073
Molecular FormulaC29H34F4N2O4S
Molecular Weight582.66 g/mol
Exact Mass582.22
IUPAC Name(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@H]1C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1
InChIInChI=1S/C29H34F4N2O4S/c1-28(2,3)34-24-12-10-19(40(4,38)39)15-22(24)27(37)35-13-5-6-25(35)26(36)16-21(17-7-8-17)20-11-9-18(14-23(20)30)29(31,32)33/h9-12,14-15,17,21,25,34H,5-8,13,16H2,1-4H3/t21-,25-/m1/s1
InChIKeyYVJSPKUENNAONP-PXDATVDWSA-N
XLogP6.22
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 162026073) is (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is CC(C)(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@H]1C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1.
What is the InChIKey of (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is YVJSPKUENNAONP-PXDATVDWSA-N. The full InChI is InChI=1S/C29H34F4N2O4S/c1-28(2,3)34-24-12-10-19(40(4,38)39)15-22(24)27(37)35-13-5-6-25(35)26(36)16-21(17-7-8-17)20-11-9-18(14-23(20)30)29(31,32)33/h9-12,14-15,17,21,25,34H,5-8,13,16H2,1-4H3/t21-,25-/m1/s1.
What are the key properties of (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 582.66 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 162026073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).