(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid

C20H22F2N2O2 — CID 122037935

IUPAC(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H22F2N2O2/c21-15-6-7-19(17(22)13-15)24-10-8-16(9-11-24)23-18(20(25)26)12-14-4-2-1-3-5-14/h1-7,13,16,18,23H,8-12H2,(H,25,26)/t18-/m1/s1
InChIKeyMZIWLQBNVPGQQW-GOSISDBHSA-N
MW360.40 g/mol
LogP3.22
Rot. Bonds6

About (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 122037935) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID122037935
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H22F2N2O2/c21-15-6-7-19(17(22)13-15)24-10-8-16(9-11-24)23-18(20(25)26)12-14-4-2-1-3-5-14/h1-7,13,16,18,23H,8-12H2,(H,25,26)/t18-/m1/s1
InChIKeyMZIWLQBNVPGQQW-GOSISDBHSA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]-3-phenylpropanamide
CID 131897552
(2R)-2-[[3-(3-fluorophenyl)cyclobutyl]amino]-3-phenylpropanoic acid
CID 122037914
(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 122037934
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
(2S)-2-[[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-phenylacetamide
CID 95322499
(2R)-2-[[3-(4-fluorophenyl)cyclobutyl]amino]-3-phenylpropanoic acid
CID 122037960
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
N-cyclopropyl-2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 47093309
benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748954
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid (CID 122037935) is (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)NC1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is MZIWLQBNVPGQQW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c21-15-6-7-19(17(22)13-15)24-10-8-16(9-11-24)23-18(20(25)26)12-14-4-2-1-3-5-14/h1-7,13,16,18,23H,8-12H2,(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 360.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).