(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide

C20H28F3N3O2 — CID 93149346

IUPAC(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)N(C)C(C)C)C1
InChIInChI=1S/C20H28F3N3O2/c1-12(2)24-19(28)26-10-16(17(11-26)18(27)25(5)13(3)4)14-7-6-8-15(9-14)20(21,22)23/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyGPVNQMBFRNUZNN-IAGOWNOFSA-N
MW399.46 g/mol
LogP3.71
Rot. Bonds4

About (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide

(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide (PubChem CID 93149346) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
PubChem CID93149346
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
SMILESCC(C)NC(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)N(C)C(C)C)C1
InChIInChI=1S/C20H28F3N3O2/c1-12(2)24-19(28)26-10-16(17(11-26)18(27)25(5)13(3)4)14-7-6-8-15(9-14)20(21,22)23/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyGPVNQMBFRNUZNN-IAGOWNOFSA-N
XLogP3.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide (CID 93149346) is (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide is CC(C)NC(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)N(C)C(C)C)C1.
What is the InChIKey of (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
The InChIKey is GPVNQMBFRNUZNN-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-12(2)24-19(28)26-10-16(17(11-26)18(27)25(5)13(3)4)14-7-6-8-15(9-14)20(21,22)23/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,24,28)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide?
(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide has a molecular weight of 399.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93149346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).