(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H21F3N2O2 — CID 155541268

IUPAC(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3N2O2/c1-27-16-8-2-13(3-9-16)10-25-19(26)18-12-24-11-17(18)14-4-6-15(7-5-14)20(21,22)23/h2-9,17-18,24H,10-12H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyFQODPQFAJWPCDY-ZWKOTPCHSA-N
MW378.39 g/mol
LogP3.33
Rot. Bonds5

About (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 155541268) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID155541268
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3N2O2/c1-27-16-8-2-13(3-9-16)10-25-19(26)18-12-24-11-17(18)14-4-6-15(7-5-14)20(21,22)23/h2-9,17-18,24H,10-12H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyFQODPQFAJWPCDY-ZWKOTPCHSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 155541268) is (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is FQODPQFAJWPCDY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-27-16-8-2-13(3-9-16)10-25-19(26)18-12-24-11-17(18)14-4-6-15(7-5-14)20(21,22)23/h2-9,17-18,24H,10-12H2,1H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155541268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).