(2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid

C37H31F3N2O4 — CID 66914573

IUPAC(2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H31F3N2O4/c1-36(35(44)45)18-7-19-42(36)22-24-14-16-25(17-15-24)23-46-28-11-5-10-27(20-28)32-29-12-6-13-31(37(38,39)40)33(29)41-21-30(32)34(43)26-8-3-2-4-9-26/h2-6,8-17,20-21H,7,18-19,22-23H2,1H3,(H,44,45)/t36-/m0/s1
InChIKeyAMSBBILZKZWVBZ-BHVANESWSA-N
MW624.66 g/mol
LogP8.17
Rot. Bonds9

About (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 66914573) has the molecular formula C37H31F3N2O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID66914573
Molecular FormulaC37H31F3N2O4
Molecular Weight624.66 g/mol
Exact Mass624.22
IUPAC Name(2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H31F3N2O4/c1-36(35(44)45)18-7-19-42(36)22-24-14-16-25(17-15-24)23-46-28-11-5-10-27(20-28)32-29-12-6-13-31(37(38,39)40)33(29)41-21-30(32)34(43)26-8-3-2-4-9-26/h2-6,8-17,20-21H,7,18-19,22-23H2,1H3,(H,44,45)/t36-/m0/s1
InChIKeyAMSBBILZKZWVBZ-BHVANESWSA-N
XLogP8.17
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid (CID 66914573) is (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is AMSBBILZKZWVBZ-BHVANESWSA-N. The full InChI is InChI=1S/C37H31F3N2O4/c1-36(35(44)45)18-7-19-42(36)22-24-14-16-25(17-15-24)23-46-28-11-5-10-27(20-28)32-29-12-6-13-31(37(38,39)40)33(29)41-21-30(32)34(43)26-8-3-2-4-9-26/h2-6,8-17,20-21H,7,18-19,22-23H2,1H3,(H,44,45)/t36-/m0/s1.
What are the key properties of (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 624.66 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66914573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).