2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid

C21H32FN3O3 — CID 28959595

IUPAC2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H32FN3O3/c1-23(2)12-13-24(3)10-8-18-15-25(11-9-17(18)14-20(26)27)21(28)16-4-6-19(22)7-5-16/h4-7,17-18H,8-15H2,1-3H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyNFHJWVLLUQBJCV-ROUUACIJSA-N
MW393.50 g/mol
LogP2.26
Rot. Bonds9

About 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 28959595) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID28959595
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H32FN3O3/c1-23(2)12-13-24(3)10-8-18-15-25(11-9-17(18)14-20(26)27)21(28)16-4-6-19(22)7-5-16/h4-7,17-18H,8-15H2,1-3H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyNFHJWVLLUQBJCV-ROUUACIJSA-N
XLogP2.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (CID 28959595) is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is CN(C)CCN(C)CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is NFHJWVLLUQBJCV-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-23(2)12-13-24(3)10-8-18-15-25(11-9-17(18)14-20(26)27)21(28)16-4-6-19(22)7-5-16/h4-7,17-18H,8-15H2,1-3H3,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 393.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).