2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid

C18H20F6N4O3 — CID 23140177

IUPAC2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C18H20F6N4O3/c19-17(20,21)11-5-12(18(22,23)24)7-13(6-11)25-16(31)28-8-14(9-28)27-3-1-26(2-4-27)10-15(29)30/h5-7,14H,1-4,8-10H2,(H,25,31)(H,29,30)
InChIKeyRHRIJUMOLODWKM-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid

2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid (PubChem CID 23140177) has the molecular formula C18H20F6N4O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid
PubChem CID23140177
Molecular FormulaC18H20F6N4O3
Molecular Weight454.37 g/mol
Exact Mass454.14
IUPAC Name2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C18H20F6N4O3/c19-17(20,21)11-5-12(18(22,23)24)7-13(6-11)25-16(31)28-8-14(9-28)27-3-1-26(2-4-27)10-15(29)30/h5-7,14H,1-4,8-10H2,(H,25,31)(H,29,30)
InChIKeyRHRIJUMOLODWKM-UHFFFAOYSA-N
XLogP2.64
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140257
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
CID 23140078
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140652
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 97244489
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297
4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 78870930
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid (CID 23140177) is 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C2CN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid?
The InChIKey is RHRIJUMOLODWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N4O3/c19-17(20,21)11-5-12(18(22,23)24)7-13(6-11)25-16(31)28-8-14(9-28)27-3-1-26(2-4-27)10-15(29)30/h5-7,14H,1-4,8-10H2,(H,25,31)(H,29,30).
What are the key properties of 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid?
2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid has a molecular weight of 454.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).