methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C20H26F4N2O3 — CID 130195741

IUPACmethyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@@]1(F)CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H26F4N2O3/c1-28-12-19(21)11-25-10-16(19)15-4-3-14(20(22,23)24)9-17(15)26-7-5-13(6-8-26)18(27)29-2/h3-4,9,13,16,25H,5-8,10-12H2,1-2H3/t16-,19+/m1/s1
InChIKeyFGVKOYHADYLFKZ-APWZRJJASA-N
MW418.43 g/mol
LogP3.14
Rot. Bonds5

About methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130195741) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID130195741
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Namemethyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@@]1(F)CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H26F4N2O3/c1-28-12-19(21)11-25-10-16(19)15-4-3-14(20(22,23)24)9-17(15)26-7-5-13(6-8-26)18(27)29-2/h3-4,9,13,16,25H,5-8,10-12H2,1-2H3/t16-,19+/m1/s1
InChIKeyFGVKOYHADYLFKZ-APWZRJJASA-N
XLogP3.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130195741) is methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@@]1(F)CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is FGVKOYHADYLFKZ-APWZRJJASA-N. The full InChI is InChI=1S/C20H26F4N2O3/c1-28-12-19(21)11-25-10-16(19)15-4-3-14(20(22,23)24)9-17(15)26-7-5-13(6-8-26)18(27)29-2/h3-4,9,13,16,25H,5-8,10-12H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130195741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).