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

C23H30F3N3O4 — CID 28959795

IUPAC2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H30F3N3O4/c24-23(25,26)19-3-1-16(2-4-19)22(33)29-12-8-17(13-20(30)31)18(14-29)7-11-28-9-5-15(6-10-28)21(27)32/h1-4,15,17-18H,5-14H2,(H2,27,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyVZAFOHZQKOIYGY-ROUUACIJSA-N
MW469.50 g/mol
LogP2.85
Rot. Bonds7

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

2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 28959795) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID28959795
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESNC(=O)C1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H30F3N3O4/c24-23(25,26)19-3-1-16(2-4-19)22(33)29-12-8-17(13-20(30)31)18(14-29)7-11-28-9-5-15(6-10-28)21(27)32/h1-4,15,17-18H,5-14H2,(H2,27,32)(H,30,31)/t17-,18-/m0/s1
InChIKeyVZAFOHZQKOIYGY-ROUUACIJSA-N
XLogP2.85
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Carboxypiperidine-1-carbonyl)benzoyl]piperidine-4-carboxylic acid
CID 3238578
2-[(3R,4S)-3-(2-morpholin-4-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25312971
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959735
1-[3-(4-Carboxypiperidine-1-carbonyl)benzoyl]piperidine-4-carboxylic acid
CID 168291922
1-[4-(Trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 16227609
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 11912373
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25312854
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-morpholin-4-ylethyl)piperidin-4-yl]acetic acid
CID 25312977
methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate
CID 25389628
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 28959595
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 28959672

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 28959795) is 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is NC(=O)C1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is VZAFOHZQKOIYGY-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c24-23(25,26)19-3-1-16(2-4-19)22(33)29-12-8-17(13-20(30)31)18(14-29)7-11-28-9-5-15(6-10-28)21(27)32/h1-4,15,17-18H,5-14H2,(H2,27,32)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 469.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-carbamoylpiperidin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).