2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid

C24H28ClF3N2O4 — CID 16657400

IUPAC2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28ClF3N2O4/c25-21-6-5-16(11-20(21)24(26,27)28)14-30-9-7-18(8-10-30)29-13-19(31)15-34-22-4-2-1-3-17(22)12-23(32)33/h1-6,11,18-19,29,31H,7-10,12-15H2,(H,32,33)/t19-/m0/s1
InChIKeyMGFWCYUZQVDXLJ-IBGZPJMESA-N
MW500.95 g/mol
LogP3.98
Rot. Bonds10

About 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid

2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (PubChem CID 16657400) has the molecular formula C24H28ClF3N2O4 and a molecular weight of 500.95 g/mol. Its IUPAC name is 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
PubChem CID16657400
Molecular FormulaC24H28ClF3N2O4
Molecular Weight500.95 g/mol
Exact Mass500.17
IUPAC Name2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28ClF3N2O4/c25-21-6-5-16(11-20(21)24(26,27)28)14-30-9-7-18(8-10-30)29-13-19(31)15-34-22-4-2-1-3-17(22)12-23(32)33/h1-6,11,18-19,29,31H,7-10,12-15H2,(H,32,33)/t19-/m0/s1
InChIKeyMGFWCYUZQVDXLJ-IBGZPJMESA-N
XLogP3.98
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 53.98
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-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid (CID 16657400) is 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OC[C@@H](O)CNC1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
The InChIKey is MGFWCYUZQVDXLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28ClF3N2O4/c25-21-6-5-16(11-20(21)24(26,27)28)14-30-9-7-18(8-10-30)29-13-19(31)15-34-22-4-2-1-3-17(22)12-23(32)33/h1-6,11,18-19,29,31H,7-10,12-15H2,(H,32,33)/t19-/m0/s1.
What are the key properties of 2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid?
2-[2-[(2S)-3-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid has a molecular weight of 500.95 g/mol, XLogP of 3.98, 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-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid is sourced from PubChem (CID 16657400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).