2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid

C24H27F3N2O3 — CID 28960129

IUPAC2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C24H27F3N2O3/c1-28(21-5-3-2-4-6-21)13-11-19-16-29(14-12-18(19)15-22(30)31)23(32)17-7-9-20(10-8-17)24(25,26)27/h2-10,18-19H,11-16H2,1H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyICHFBXABLIQQQU-OALUTQOASA-N
MW448.49 g/mol
LogP4.78
Rot. Bonds7

About 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 28960129) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID28960129
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)O)c1ccccc1
InChIInChI=1S/C24H27F3N2O3/c1-28(21-5-3-2-4-6-21)13-11-19-16-29(14-12-18(19)15-22(30)31)23(32)17-7-9-20(10-8-17)24(25,26)27/h2-10,18-19H,11-16H2,1H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyICHFBXABLIQQQU-OALUTQOASA-N
XLogP4.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 28960129) is 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is CN(CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is ICHFBXABLIQQQU-OALUTQOASA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-28(21-5-3-2-4-6-21)13-11-19-16-29(14-12-18(19)15-22(30)31)23(32)17-7-9-20(10-8-17)24(25,26)27/h2-10,18-19H,11-16H2,1H3,(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 448.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).