2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid

C24H29ClF2N2O4 — CID 16657459

IUPAC2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1c(CC(=O)O)ccc(F)c1F
InChIInChI=1S/C24H29ClF2N2O4/c1-24(32,15-33-23-17(12-21(30)31)4-7-20(26)22(23)27)14-28-19-8-10-29(11-9-19)13-16-2-5-18(25)6-3-16/h2-7,19,28,32H,8-15H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyBWQWFXAXORKCEB-DEOSSOPVSA-N
MW482.96 g/mol
LogP3.63
Rot. Bonds10

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

2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid (PubChem CID 16657459) has the molecular formula C24H29ClF2N2O4 and a molecular weight of 482.96 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid
PubChem CID16657459
Molecular FormulaC24H29ClF2N2O4
Molecular Weight482.96 g/mol
Exact Mass482.18
IUPAC Name2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1c(CC(=O)O)ccc(F)c1F
InChIInChI=1S/C24H29ClF2N2O4/c1-24(32,15-33-23-17(12-21(30)31)4-7-20(26)22(23)27)14-28-19-8-10-29(11-9-19)13-16-2-5-18(25)6-3-16/h2-7,19,28,32H,8-15H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyBWQWFXAXORKCEB-DEOSSOPVSA-N
XLogP3.63
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 53.63
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-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid (CID 16657459) is 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid is C[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1c(CC(=O)O)ccc(F)c1F.
What is the InChIKey of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid?
The InChIKey is BWQWFXAXORKCEB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29ClF2N2O4/c1-24(32,15-33-23-17(12-21(30)31)4-7-20(26)22(23)27)14-28-19-8-10-29(11-9-19)13-16-2-5-18(25)6-3-16/h2-7,19,28,32H,8-15H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid?
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid has a molecular weight of 482.96 g/mol, XLogP of 3.63, 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-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid is sourced from PubChem (CID 16657459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).