[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C20H21ClF3N3O — CID 59009376

IUPAC[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESNC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-16-3-1-2-13(10-16)11-17(25)14-6-8-27(9-7-14)19(28)15-4-5-18(26-12-15)20(22,23)24/h1-5,10,12,14,17H,6-9,11,25H2
InChIKeyIJQSMSIITNFMCR-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.18
Rot. Bonds4

About [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59009376) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59009376
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESNC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-16-3-1-2-13(10-16)11-17(25)14-6-8-27(9-7-14)19(28)15-4-5-18(26-12-15)20(22,23)24/h1-5,10,12,14,17H,6-9,11,25H2
InChIKeyIJQSMSIITNFMCR-UHFFFAOYSA-N
XLogP4.18
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 59009376) is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is NC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is IJQSMSIITNFMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-16-3-1-2-13(10-16)11-17(25)14-6-8-27(9-7-14)19(28)15-4-5-18(26-12-15)20(22,23)24/h1-5,10,12,14,17H,6-9,11,25H2.
What are the key properties of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 411.86 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59009376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).