3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid

C21H21F4N5O5 — CID 118958727

IUPAC3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1)C1CN(C(=O)O)C1
InChIInChI=1S/C21H21F4N5O5/c22-13-2-1-3-14(6-13)35-16-7-15(21(23,24)25)27-18(28-16)29-5-4-20(34,11-29)10-26-17(31)12-8-30(9-12)19(32)33/h1-3,6-7,12,34H,4-5,8-11H2,(H,26,31)(H,32,33)
InChIKeyFWGKYAGJFMDAON-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.09
Rot. Bonds6

About 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid

3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid (PubChem CID 118958727) has the molecular formula C21H21F4N5O5 and a molecular weight of 499.42 g/mol. Its IUPAC name is 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid
PubChem CID118958727
Molecular FormulaC21H21F4N5O5
Molecular Weight499.42 g/mol
Exact Mass499.15
IUPAC Name3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1)C1CN(C(=O)O)C1
InChIInChI=1S/C21H21F4N5O5/c22-13-2-1-3-14(6-13)35-16-7-15(21(23,24)25)27-18(28-16)29-5-4-20(34,11-29)10-26-17(31)12-8-30(9-12)19(32)33/h1-3,6-7,12,34H,4-5,8-11H2,(H,26,31)(H,32,33)
InChIKeyFWGKYAGJFMDAON-UHFFFAOYSA-N
XLogP2.09
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]propanamide
CID 175935652
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
CID 175935653
3-[(cyclopropylamino)methyl]-1-[4-(3-methylphenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 148997205
1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 175935651
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 118958659
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960498
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrol-3-yl]methyl]cyclopropanamine
CID 118958758
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one
CID 130402896
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 135129019
tert-butyl N-[[1-[2,3-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 118958208
tert-butyl 9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
CID 118960409
tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 118958573

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid (CID 118958727) is 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid is O=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1)C1CN(C(=O)O)C1.
What is the InChIKey of 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid?
The InChIKey is FWGKYAGJFMDAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O5/c22-13-2-1-3-14(6-13)35-16-7-15(21(23,24)25)27-18(28-16)29-5-4-20(34,11-29)10-26-17(31)12-8-30(9-12)19(32)33/h1-3,6-7,12,34H,4-5,8-11H2,(H,26,31)(H,32,33).
What are the key properties of 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid?
3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid has a molecular weight of 499.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 118958727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).