2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid

C28H30ClFN2O4 — CID 170171520

IUPAC2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid
SMILESCCC(C(=O)O)[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(C)nc3c2)C1
InChIInChI=1S/C28H30ClFN2O4/c1-4-21(28(34)35)18-6-5-11-32(15-18)27(33)17(3)36-20-8-10-23-24(12-16(2)31-26(23)14-20)22-9-7-19(30)13-25(22)29/h7-10,12-14,17-18,21H,4-6,11,15H2,1-3H3,(H,34,35)/t17-,18+,21?/m1/s1
InChIKeyBWLHXOTZXDBECX-IZKAZRHKSA-N
MW513.01 g/mol
LogP6.12
Rot. Bonds7

About 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid

2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid (PubChem CID 170171520) has the molecular formula C28H30ClFN2O4 and a molecular weight of 513.01 g/mol. Its IUPAC name is 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid
PubChem CID170171520
Molecular FormulaC28H30ClFN2O4
Molecular Weight513.01 g/mol
Exact Mass512.19
IUPAC Name2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid
SMILESCCC(C(=O)O)[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(C)nc3c2)C1
InChIInChI=1S/C28H30ClFN2O4/c1-4-21(28(34)35)18-6-5-11-32(15-18)27(33)17(3)36-20-8-10-23-24(12-16(2)31-26(23)14-20)22-9-7-19(30)13-25(22)29/h7-10,12-14,17-18,21H,4-6,11,15H2,1-3H3,(H,34,35)/t17-,18+,21?/m1/s1
InChIKeyBWLHXOTZXDBECX-IZKAZRHKSA-N
XLogP6.12
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide
CID 155127742
2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide
CID 155127257
[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 164782115
methyl (3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 155141126
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
2-[(3R)-1-[2-[2-methyl-4-(2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127350
ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
CID 155141286
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 155127340
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
(3S)-1-[(2R)-2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 155127770

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid (CID 170171520) is 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid is CCC(C(=O)O)[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(C)nc3c2)C1.
What is the InChIKey of 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid?
The InChIKey is BWLHXOTZXDBECX-IZKAZRHKSA-N. The full InChI is InChI=1S/C28H30ClFN2O4/c1-4-21(28(34)35)18-6-5-11-32(15-18)27(33)17(3)36-20-8-10-23-24(12-16(2)31-26(23)14-20)22-9-7-19(30)13-25(22)29/h7-10,12-14,17-18,21H,4-6,11,15H2,1-3H3,(H,34,35)/t17-,18+,21?/m1/s1.
What are the key properties of 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid?
2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid has a molecular weight of 513.01 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 170171520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).