(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one

C22H33F3N4O — CID 160925507

IUPAC(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCc1cc(C[C@@H](N)C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C22H33F3N4O/c1-3-17-14-16(4-5-19(17)22(23,24)25)15-20(26)21(30)29-12-10-28(11-13-29)18-6-8-27(2)9-7-18/h4-5,14,18,20H,3,6-13,15,26H2,1-2H3/t20-/m1/s1
InChIKeyZVHPXKOCORJNDM-HXUWFJFHSA-N
MW426.53 g/mol
LogP2.38
Rot. Bonds5

About (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 160925507) has the molecular formula C22H33F3N4O and a molecular weight of 426.53 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID160925507
Molecular FormulaC22H33F3N4O
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC Name(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCc1cc(C[C@@H](N)C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C22H33F3N4O/c1-3-17-14-16(4-5-19(17)22(23,24)25)15-20(26)21(30)29-12-10-28(11-13-29)18-6-8-27(2)9-7-18/h4-5,14,18,20H,3,6-13,15,26H2,1-2H3/t20-/m1/s1
InChIKeyZVHPXKOCORJNDM-HXUWFJFHSA-N
XLogP2.38
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one (CID 160925507) is (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one is CCc1cc(C[C@@H](N)C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1C(F)(F)F.
What is the InChIKey of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZVHPXKOCORJNDM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33F3N4O/c1-3-17-14-16(4-5-19(17)22(23,24)25)15-20(26)21(30)29-12-10-28(11-13-29)18-6-8-27(2)9-7-18/h4-5,14,18,20H,3,6-13,15,26H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 426.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 160925507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).