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

C29H37F3N4O3 — CID 45360511

IUPAC2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C29H37F3N4O3/c1-33(2)25-8-6-21(7-9-25)28(39)36-13-11-22(18-27(37)38)23(20-36)10-12-34-14-16-35(17-15-34)26-5-3-4-24(19-26)29(30,31)32/h3-9,19,22-23H,10-18,20H2,1-2H3,(H,37,38)/t22-,23-/m0/s1
InChIKeyXCZTVYXOQZKSMA-GOTSBHOMSA-N
MW546.63 g/mol
LogP4.54
Rot. Bonds8

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

2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 45360511) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID45360511
Molecular FormulaC29H37F3N4O3
Molecular Weight546.63 g/mol
Exact Mass546.28
IUPAC Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C29H37F3N4O3/c1-33(2)25-8-6-21(7-9-25)28(39)36-13-11-22(18-27(37)38)23(20-36)10-12-34-14-16-35(17-15-34)26-5-3-4-24(19-26)29(30,31)32/h3-9,19,22-23H,10-18,20H2,1-2H3,(H,37,38)/t22-,23-/m0/s1
InChIKeyXCZTVYXOQZKSMA-GOTSBHOMSA-N
XLogP4.54
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28960129
Piperazine, 1-(4-nitrobenzoyl)-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, (E)-2-butenedioate (1:2)
CID 6446746
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313288
2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313295
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313302
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313320
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313327
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959933
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959943
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959946

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 45360511) is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is XCZTVYXOQZKSMA-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-33(2)25-8-6-21(7-9-25)28(39)36-13-11-22(18-27(37)38)23(20-36)10-12-34-14-16-35(17-15-34)26-5-3-4-24(19-26)29(30,31)32/h3-9,19,22-23H,10-18,20H2,1-2H3,(H,37,38)/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 546.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 45360511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).