2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid

C15H22F3N3O2 — CID 167821090

IUPAC2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid
SMILESCC1(C(NCc2ccn(CC(F)(F)F)n2)C(=O)O)CCCCC1
InChIInChI=1S/C15H22F3N3O2/c1-14(6-3-2-4-7-14)12(13(22)23)19-9-11-5-8-21(20-11)10-15(16,17)18/h5,8,12,19H,2-4,6-7,9-10H2,1H3,(H,22,23)
InChIKeyULIBPVDTONQLMN-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.96
Rot. Bonds6

About 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid

2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid (PubChem CID 167821090) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid
PubChem CID167821090
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid
SMILESCC1(C(NCc2ccn(CC(F)(F)F)n2)C(=O)O)CCCCC1
InChIInChI=1S/C15H22F3N3O2/c1-14(6-3-2-4-7-14)12(13(22)23)19-9-11-5-8-21(20-11)10-15(16,17)18/h5,8,12,19H,2-4,6-7,9-10H2,1H3,(H,22,23)
InChIKeyULIBPVDTONQLMN-UHFFFAOYSA-N
XLogP2.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid?
The IUPAC name of 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid (CID 167821090) is 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid is CC1(C(NCc2ccn(CC(F)(F)F)n2)C(=O)O)CCCCC1.
What is the InChIKey of 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid?
The InChIKey is ULIBPVDTONQLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(6-3-2-4-7-14)12(13(22)23)19-9-11-5-8-21(20-11)10-15(16,17)18/h5,8,12,19H,2-4,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid?
2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid has a molecular weight of 333.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]acetic acid is sourced from PubChem (CID 167821090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).