3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid

C30H34ClFN2O4 — CID 69192078

IUPAC3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1OC[C@@H](O)CN(c1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H34ClFN2O4/c31-24-10-6-22(7-11-24)19-33-16-14-27(15-17-33)34(26-4-2-1-3-5-26)20-28(35)21-38-29-18-25(32)12-8-23(29)9-13-30(36)37/h1-8,10-12,18,27-28,35H,9,13-17,19-21H2,(H,36,37)/t28-/m0/s1
InChIKeyIUFVYHFPEJEIME-NDEPHWFRSA-N
MW541.06 g/mol
LogP5.41
Rot. Bonds12

About 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid

3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid (PubChem CID 69192078) has the molecular formula C30H34ClFN2O4 and a molecular weight of 541.06 g/mol. Its IUPAC name is 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
PubChem CID69192078
Molecular FormulaC30H34ClFN2O4
Molecular Weight541.06 g/mol
Exact Mass540.22
IUPAC Name3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1OC[C@@H](O)CN(c1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H34ClFN2O4/c31-24-10-6-22(7-11-24)19-33-16-14-27(15-17-33)34(26-4-2-1-3-5-26)20-28(35)21-38-29-18-25(32)12-8-23(29)9-13-30(36)37/h1-8,10-12,18,27-28,35H,9,13-17,19-21H2,(H,36,37)/t28-/m0/s1
InChIKeyIUFVYHFPEJEIME-NDEPHWFRSA-N
XLogP5.41
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid (CID 69192078) is 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(F)cc1OC[C@@H](O)CN(c1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
The InChIKey is IUFVYHFPEJEIME-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34ClFN2O4/c31-24-10-6-22(7-11-24)19-33-16-14-27(15-17-33)34(26-4-2-1-3-5-26)20-28(35)21-38-29-18-25(32)12-8-23(29)9-13-30(36)37/h1-8,10-12,18,27-28,35H,9,13-17,19-21H2,(H,36,37)/t28-/m0/s1.
What are the key properties of 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid?
3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid has a molecular weight of 541.06 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-3-(N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]anilino)-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 69192078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).