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

C25H32ClFN2O4 — CID 16657605

IUPAC2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
SMILESC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1NC[C@](C)(O)COc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C25H32ClFN2O4/c1-17-13-29(14-18-3-6-20(26)7-4-18)10-9-22(17)28-15-25(2,32)16-33-23-12-21(27)8-5-19(23)11-24(30)31/h3-8,12,17,22,28,32H,9-11,13-16H2,1-2H3,(H,30,31)/t17-,22+,25-/m0/s1
InChIKeyIFPCDZJSIIVXBY-JCNMPKRYSA-N
MW478.99 g/mol
LogP3.74
Rot. Bonds10

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

2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid (PubChem CID 16657605) has the molecular formula C25H32ClFN2O4 and a molecular weight of 478.99 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
PubChem CID16657605
Molecular FormulaC25H32ClFN2O4
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Name2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
SMILESC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1NC[C@](C)(O)COc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C25H32ClFN2O4/c1-17-13-29(14-18-3-6-20(26)7-4-18)10-9-22(17)28-15-25(2,32)16-33-23-12-21(27)8-5-19(23)11-24(30)31/h3-8,12,17,22,28,32H,9-11,13-16H2,1-2H3,(H,30,31)/t17-,22+,25-/m0/s1
InChIKeyIFPCDZJSIIVXBY-JCNMPKRYSA-N
XLogP3.74
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid (CID 16657605) is 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid is C[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1NC[C@](C)(O)COc1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
The InChIKey is IFPCDZJSIIVXBY-JCNMPKRYSA-N. The full InChI is InChI=1S/C25H32ClFN2O4/c1-17-13-29(14-18-3-6-20(26)7-4-18)10-9-22(17)28-15-25(2,32)16-33-23-12-21(27)8-5-19(23)11-24(30)31/h3-8,12,17,22,28,32H,9-11,13-16H2,1-2H3,(H,30,31)/t17-,22+,25-/m0/s1.
What are the key properties of 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid?
2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid has a molecular weight of 478.99 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-3-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 16657605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).