2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid

C18H27ClFN3O2 — CID 72912501

IUPAC2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid
SMILESCN(C)CCN(C)C1CCN(C(C(=O)O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H27ClFN3O2/c1-21(2)10-11-22(3)14-6-8-23(9-7-14)17(18(24)25)13-4-5-16(20)15(19)12-13/h4-5,12,14,17H,6-11H2,1-3H3,(H,24,25)
InChIKeyYXONXQAKHFWERE-UHFFFAOYSA-N
MW371.88 g/mol
LogP2.56
Rot. Bonds7

About 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid

2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid (PubChem CID 72912501) has the molecular formula C18H27ClFN3O2 and a molecular weight of 371.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid
PubChem CID72912501
Molecular FormulaC18H27ClFN3O2
Molecular Weight371.88 g/mol
Exact Mass371.18
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid
SMILESCN(C)CCN(C)C1CCN(C(C(=O)O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H27ClFN3O2/c1-21(2)10-11-22(3)14-6-8-23(9-7-14)17(18(24)25)13-4-5-16(20)15(19)12-13/h4-5,12,14,17H,6-11H2,1-3H3,(H,24,25)
InChIKeyYXONXQAKHFWERE-UHFFFAOYSA-N
XLogP2.56
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
2-(2-Methylpiperidin-1-yl)-2-phenylacetic acid hydrochloride
CID 16189438
2-(4-Methylpiperazin-1-yl)-2-phenylacetic acid
CID 22957262
1-Piperazineacetic acid, alpha-(p-chlorophenyl)-4-methyl-, ethyl ester
CID 202139
2-(4-Chlorophenyl)-2-(morpholin-4-yl)acetic acid
CID 6484114
2-(2-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 24258980
(3-Chloro-4-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72837870
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826
(3-Chloro-4-fluorophenyl)[4-(2-methoxyethoxy)piperidin-1-YL]acetic acid
CID 72933150
2-(3-Chlorophenyl)-2-(dimethylamino)acetic acid hydrochloride
CID 50988471
2-(2-chloro-6-fluorophenyl)-2-(N-methylacetamido)acetic acid
CID 55232396
2-(2-Chloro-6-fluorophenyl)-2-(piperidin-1-yl)acetic acid hydrochloride
CID 75480633

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid (CID 72912501) is 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid is CN(C)CCN(C)C1CCN(C(C(=O)O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid?
The InChIKey is YXONXQAKHFWERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN3O2/c1-21(2)10-11-22(3)14-6-8-23(9-7-14)17(18(24)25)13-4-5-16(20)15(19)12-13/h4-5,12,14,17H,6-11H2,1-3H3,(H,24,25).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid?
2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid has a molecular weight of 371.88 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 72912501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).