[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone

C26H29ClF2N2O2 — CID 138699583

IUPAC[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)C2)cc1F)N1CCCC1
InChIInChI=1S/C26H29ClF2N2O2/c27-20-9-18(10-21(28)11-20)15-30-8-5-17(14-30)16-33-25-13-24(29)23(12-22(25)19-3-4-19)26(32)31-6-1-2-7-31/h9-13,17,19H,1-8,14-16H2
InChIKeyMKRBDYBBVDDPLI-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.63
Rot. Bonds7

About [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone

[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 138699583) has the molecular formula C26H29ClF2N2O2 and a molecular weight of 474.98 g/mol. Its IUPAC name is [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID138699583
Molecular FormulaC26H29ClF2N2O2
Molecular Weight474.98 g/mol
Exact Mass474.19
IUPAC Name[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)C2)cc1F)N1CCCC1
InChIInChI=1S/C26H29ClF2N2O2/c27-20-9-18(10-21(28)11-20)15-30-8-5-17(14-30)16-33-25-13-24(29)23(12-22(25)19-3-4-19)26(32)31-6-1-2-7-31/h9-13,17,19H,1-8,14-16H2
InChIKeyMKRBDYBBVDDPLI-UHFFFAOYSA-N
XLogP5.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725
1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850460
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
[4-chloro-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 25378744
methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 130192330
1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid
CID 118649112

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 138699583) is [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)C2)cc1F)N1CCCC1.
What is the InChIKey of [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MKRBDYBBVDDPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N2O2/c27-20-9-18(10-21(28)11-20)15-30-8-5-17(14-30)16-33-25-13-24(29)23(12-22(25)19-3-4-19)26(32)31-6-1-2-7-31/h9-13,17,19H,1-8,14-16H2.
What are the key properties of [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 474.98 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 138699583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).