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

C20H21F3N2O — CID 155548636

IUPAC(3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3N2O/c1-13-2-4-14(5-3-13)10-25-19(26)18-12-24-11-17(18)15-6-8-16(9-7-15)20(21,22)23/h2-9,17-18,24H,10-12H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyFIGDYIJYOZCGNZ-ZWKOTPCHSA-N
MW362.40 g/mol
LogP3.63
Rot. Bonds4

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

(3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 155548636) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID155548636
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3N2O/c1-13-2-4-14(5-3-13)10-25-19(26)18-12-24-11-17(18)15-6-8-16(9-7-15)20(21,22)23/h2-9,17-18,24H,10-12H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyFIGDYIJYOZCGNZ-ZWKOTPCHSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 155548636) is (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is FIGDYIJYOZCGNZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-13-2-4-14(5-3-13)10-25-19(26)18-12-24-11-17(18)15-6-8-16(9-7-15)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-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 362.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155548636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).