(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

C23H29F3N4O4S — CID 69317739

IUPAC(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCN(C)[C@@H]1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(N)=O)C1
InChIInChI=1S/C23H29F3N4O4S/c1-28(2)18-12-13-29(14-18)21(22(27)31)15-30(35(3,32)33)17-6-10-20(11-7-17)34-19-8-4-16(5-9-19)23(24,25)26/h4-11,18,21H,12-15H2,1-3H3,(H2,27,31)/t18-,21+/m1/s1
InChIKeyMIMUDJTVUCAMAB-NQIIRXRSSA-N
MW514.57 g/mol
LogP2.75
Rot. Bonds9

About (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (PubChem CID 69317739) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
PubChem CID69317739
Molecular FormulaC23H29F3N4O4S
Molecular Weight514.57 g/mol
Exact Mass514.19
IUPAC Name(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCN(C)[C@@H]1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(N)=O)C1
InChIInChI=1S/C23H29F3N4O4S/c1-28(2)18-12-13-29(14-18)21(22(27)31)15-30(35(3,32)33)17-6-10-20(11-7-17)34-19-8-4-16(5-9-19)23(24,25)26/h4-11,18,21H,12-15H2,1-3H3,(H2,27,31)/t18-,21+/m1/s1
InChIKeyMIMUDJTVUCAMAB-NQIIRXRSSA-N
XLogP2.75
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The IUPAC name of (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (CID 69317739) is (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The canonical SMILES for (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is CN(C)[C@@H]1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(N)=O)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The InChIKey is MIMUDJTVUCAMAB-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-28(2)18-12-13-29(14-18)21(22(27)31)15-30(35(3,32)33)17-6-10-20(11-7-17)34-19-8-4-16(5-9-19)23(24,25)26/h4-11,18,21H,12-15H2,1-3H3,(H2,27,31)/t18-,21+/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide has a molecular weight of 514.57 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is sourced from PubChem (CID 69317739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).