1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C27H29ClF2N2O4 — CID 129315159

IUPAC1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C27H29ClF2N2O4/c28-22-11-18(29)8-7-17(22)14-31-9-1-3-19(15-31)36-25-13-23(30)21(12-20(25)16-5-6-16)26(33)32-10-2-4-24(32)27(34)35/h7-8,11-13,16,19,24H,1-6,9-10,14-15H2,(H,34,35)
InChIKeySHPNCJPHSGZMLK-UHFFFAOYSA-N
MW518.99 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 129315159) has the molecular formula C27H29ClF2N2O4 and a molecular weight of 518.99 g/mol. Its IUPAC name is 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID129315159
Molecular FormulaC27H29ClF2N2O4
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C27H29ClF2N2O4/c28-22-11-18(29)8-7-17(22)14-31-9-1-3-19(15-31)36-25-13-23(30)21(12-20(25)16-5-6-16)26(33)32-10-2-4-24(32)27(34)35/h7-8,11-13,16,19,24H,1-6,9-10,14-15H2,(H,34,35)
InChIKeySHPNCJPHSGZMLK-UHFFFAOYSA-N
XLogP5.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid 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

4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 118644916
bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate
CID 162127110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 129315159) is 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SHPNCJPHSGZMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4/c28-22-11-18(29)8-7-17(22)14-31-9-1-3-19(15-31)36-25-13-23(30)21(12-20(25)16-5-6-16)26(33)32-10-2-4-24(32)27(34)35/h7-8,11-13,16,19,24H,1-6,9-10,14-15H2,(H,34,35).
What are the key properties of 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 518.99 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129315159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).