(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

C20H21ClF3N3O — CID 10364325

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CF)cn2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-17-9-15(2-4-18(17)23)19(28)27-7-5-20(24,6-8-27)13-25-12-16-3-1-14(10-22)11-26-16/h1-4,9,11,25H,5-8,10,12-13H2
InChIKeyXPMHHHJWQFUFAU-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.08
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10364325) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10364325
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CF)cn2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-17-9-15(2-4-18(17)23)19(28)27-7-5-20(24,6-8-27)13-25-12-16-3-1-14(10-22)11-26-16/h1-4,9,11,25H,5-8,10,12-13H2
InChIKeyXPMHHHJWQFUFAU-UHFFFAOYSA-N
XLogP4.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 10364325) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CF)cn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is XPMHHHJWQFUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-17-9-15(2-4-18(17)23)19(28)27-7-5-20(24,6-8-27)13-25-12-16-3-1-14(10-22)11-26-16/h1-4,9,11,25H,5-8,10,12-13H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 411.86 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10364325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).