(2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide

C21H23ClF3N3O2 — CID 23560081

IUPAC(2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(c2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2)C(F)(F)F)cc1
InChIInChI=1S/C21H23ClF3N3O2/c1-30-16-7-5-15(6-8-16)28-19(21(23,24)25)17-9-4-14(22)11-13(17)12-27-20(29)18-3-2-10-26-18/h4-9,11,18-19,26,28H,2-3,10,12H2,1H3,(H,27,29)/t18-,19?/m0/s1
InChIKeyGHPXQJTVLCHFMT-OYKVQYDMSA-N
MW441.88 g/mol
LogP4.43
Rot. Bonds7

About (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 23560081) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID23560081
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC Name(2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(c2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2)C(F)(F)F)cc1
InChIInChI=1S/C21H23ClF3N3O2/c1-30-16-7-5-15(6-8-16)28-19(21(23,24)25)17-9-4-14(22)11-13(17)12-27-20(29)18-3-2-10-26-18/h4-9,11,18-19,26,28H,2-3,10,12H2,1H3,(H,27,29)/t18-,19?/m0/s1
InChIKeyGHPXQJTVLCHFMT-OYKVQYDMSA-N
XLogP4.43
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 23560081) is (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(NC(c2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GHPXQJTVLCHFMT-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2/c1-30-16-7-5-15(6-8-16)28-19(21(23,24)25)17-9-4-14(22)11-13(17)12-27-20(29)18-3-2-10-26-18/h4-9,11,18-19,26,28H,2-3,10,12H2,1H3,(H,27,29)/t18-,19?/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 441.88 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23560081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).