2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C25H38FN3O3 — CID 25313359

IUPAC2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C25H38FN3O3/c1-25(2,3)17-23(30)29-11-9-19(16-24(31)32)20(18-29)8-10-27-12-14-28(15-13-27)22-6-4-21(26)5-7-22/h4-7,19-20H,8-18H2,1-3H3,(H,31,32)/t19-,20-/m0/s1
InChIKeyDVSQAEHTHOOEBX-PMACEKPBSA-N
MW447.60 g/mol
LogP3.71
Rot. Bonds7

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313359) has the molecular formula C25H38FN3O3 and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313359
Molecular FormulaC25H38FN3O3
Molecular Weight447.60 g/mol
Exact Mass447.29
IUPAC Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C25H38FN3O3/c1-25(2,3)17-23(30)29-11-9-19(16-24(31)32)20(18-29)8-10-27-12-14-28(15-13-27)22-6-4-21(26)5-7-22/h4-7,19-20H,8-18H2,1-3H3,(H,31,32)/t19-,20-/m0/s1
InChIKeyDVSQAEHTHOOEBX-PMACEKPBSA-N
XLogP3.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313359) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is DVSQAEHTHOOEBX-PMACEKPBSA-N. The full InChI is InChI=1S/C25H38FN3O3/c1-25(2,3)17-23(30)29-11-9-19(16-24(31)32)20(18-29)8-10-27-12-14-28(15-13-27)22-6-4-21(26)5-7-22/h4-7,19-20H,8-18H2,1-3H3,(H,31,32)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 447.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).