2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide

C22H31ClF3N3O2 — CID 15035420

IUPAC2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)C(F)(F)F
InChIInChI=1S/C22H31ClF3N3O2/c1-16(2)29(20(31)22(24,25)26)15-11-21(19(27)30,17-8-4-5-9-18(17)23)10-14-28-12-6-3-7-13-28/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,27,30)
InChIKeyYOOGFTAVYPSMTI-UHFFFAOYSA-N
MW461.96 g/mol
LogP4.13
Rot. Bonds9

About 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide

2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 15035420) has the molecular formula C22H31ClF3N3O2 and a molecular weight of 461.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID15035420
Molecular FormulaC22H31ClF3N3O2
Molecular Weight461.96 g/mol
Exact Mass461.21
IUPAC Name2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)C(F)(F)F
InChIInChI=1S/C22H31ClF3N3O2/c1-16(2)29(20(31)22(24,25)26)15-11-21(19(27)30,17-8-4-5-9-18(17)23)10-14-28-12-6-3-7-13-28/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,27,30)
InChIKeyYOOGFTAVYPSMTI-UHFFFAOYSA-N
XLogP4.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide (CID 15035420) is 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)C(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is YOOGFTAVYPSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF3N3O2/c1-16(2)29(20(31)22(24,25)26)15-11-21(19(27)30,17-8-4-5-9-18(17)23)10-14-28-12-6-3-7-13-28/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,27,30).
What are the key properties of 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide?
2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 461.96 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-(2-piperidin-1-ylethyl)-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 15035420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).