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

C27H31ClF2N2O3 — CID 118649112

IUPAC1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cc(C2CC2)c(OCC2CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C27H31ClF2N2O3/c28-21-12-18(3-6-22(21)29)15-31-10-7-17(8-11-31)16-35-26-14-23(30)25(13-20(26)19-4-5-19)32-9-1-2-24(32)27(33)34/h3,6,12-14,17,19,24H,1-2,4-5,7-11,15-16H2,(H,33,34)
InChIKeyIEHASRXKFFYSKN-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.84
Rot. Bonds8

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

1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid (PubChem CID 118649112) has the molecular formula C27H31ClF2N2O3 and a molecular weight of 505.01 g/mol. Its IUPAC name is 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid
PubChem CID118649112
Molecular FormulaC27H31ClF2N2O3
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC Name1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cc(C2CC2)c(OCC2CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C27H31ClF2N2O3/c28-21-12-18(3-6-22(21)29)15-31-10-7-17(8-11-31)16-35-26-14-23(30)25(13-20(26)19-4-5-19)32-9-1-2-24(32)27(33)34/h3,6,12-14,17,19,24H,1-2,4-5,7-11,15-16H2,(H,33,34)
InChIKeyIEHASRXKFFYSKN-UHFFFAOYSA-N
XLogP5.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
1-[4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;ethane
CID 144996118
methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 130192330
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid
CID 171927685
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653854
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid (CID 118649112) is 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1cc(C2CC2)c(OCC2CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IEHASRXKFFYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N2O3/c28-21-12-18(3-6-22(21)29)15-31-10-7-17(8-11-31)16-35-26-14-23(30)25(13-20(26)19-4-5-19)32-9-1-2-24(32)27(33)34/h3,6,12-14,17,19,24H,1-2,4-5,7-11,15-16H2,(H,33,34).
What are the key properties of 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid?
1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 505.01 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118649112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).