(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid

C22H21F3N4O3 — CID 170311437

IUPAC(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1CN(C(=O)O)C[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C22H21F3N4O3/c1-32-12-14-10-29(21(30)31)11-18(14)26-20-17-5-3-2-4-16(17)19(27-28-20)13-6-8-15(9-7-13)22(23,24)25/h2-9,14,18H,10-12H2,1H3,(H,26,28)(H,30,31)/t14-,18+/m0/s1
InChIKeyPDEHONHCSHVRHX-KBXCAEBGSA-N
MW446.43 g/mol
LogP4.35
Rot. Bonds5

About (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid

(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 170311437) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID170311437
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1CN(C(=O)O)C[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C22H21F3N4O3/c1-32-12-14-10-29(21(30)31)11-18(14)26-20-17-5-3-2-4-16(17)19(27-28-20)13-6-8-15(9-7-13)22(23,24)25/h2-9,14,18H,10-12H2,1H3,(H,26,28)(H,30,31)/t14-,18+/m0/s1
InChIKeyPDEHONHCSHVRHX-KBXCAEBGSA-N
XLogP4.35
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid (CID 170311437) is (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid is COC[C@@H]1CN(C(=O)O)C[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is PDEHONHCSHVRHX-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-32-12-14-10-29(21(30)31)11-18(14)26-20-17-5-3-2-4-16(17)19(27-28-20)13-6-8-15(9-7-13)22(23,24)25/h2-9,14,18H,10-12H2,1H3,(H,26,28)(H,30,31)/t14-,18+/m0/s1.
What are the key properties of (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid?
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170311437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).