2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid

C26H34ClFN2O4 — CID 16657534

IUPAC2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
SMILESC[C@H]1CN(Cc2ccc(Cl)cc2)[C@@H](C)CC1NCC(C)(O)COc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C26H34ClFN2O4/c1-17-13-30(14-19-4-7-21(27)8-5-19)18(2)10-23(17)29-15-26(3,33)16-34-24-12-22(28)9-6-20(24)11-25(31)32/h4-9,12,17-18,23,29,33H,10-11,13-16H2,1-3H3,(H,31,32)/t17-,18-,23?,26?/m0/s1
InChIKeyNGKCBDHSFMWDGJ-KJTXIJBMSA-N
MW493.02 g/mol
LogP4.12
Rot. Bonds10

About 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid

2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid (PubChem CID 16657534) has the molecular formula C26H34ClFN2O4 and a molecular weight of 493.02 g/mol. Its IUPAC name is 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
PubChem CID16657534
Molecular FormulaC26H34ClFN2O4
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
SMILESC[C@H]1CN(Cc2ccc(Cl)cc2)[C@@H](C)CC1NCC(C)(O)COc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C26H34ClFN2O4/c1-17-13-30(14-19-4-7-21(27)8-5-19)18(2)10-23(17)29-15-26(3,33)16-34-24-12-22(28)9-6-20(24)11-25(31)32/h4-9,12,17-18,23,29,33H,10-11,13-16H2,1-3H3,(H,31,32)/t17-,18-,23?,26?/m0/s1
InChIKeyNGKCBDHSFMWDGJ-KJTXIJBMSA-N
XLogP4.12
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid (CID 16657534) is 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid is C[C@H]1CN(Cc2ccc(Cl)cc2)[C@@H](C)CC1NCC(C)(O)COc1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
The InChIKey is NGKCBDHSFMWDGJ-KJTXIJBMSA-N. The full InChI is InChI=1S/C26H34ClFN2O4/c1-17-13-30(14-19-4-7-21(27)8-5-19)18(2)10-23(17)29-15-26(3,33)16-34-24-12-22(28)9-6-20(24)11-25(31)32/h4-9,12,17-18,23,29,33H,10-11,13-16H2,1-3H3,(H,31,32)/t17-,18-,23?,26?/m0/s1.
What are the key properties of 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid has a molecular weight of 493.02 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 16657534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).