(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone

C22H21ClF2N4O2 — CID 23625537

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2nccc(-c3ccco3)n2)CC1
InChIInChI=1S/C22H21ClF2N4O2/c23-16-12-15(3-4-17(16)24)21(30)29-9-6-22(25,7-10-29)14-26-13-20-27-8-5-18(28-20)19-2-1-11-31-19/h1-5,8,11-12,26H,6-7,9-10,13-14H2
InChIKeyJTBLAGDPFZXZCX-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.26
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 23625537) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID23625537
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2nccc(-c3ccco3)n2)CC1
InChIInChI=1S/C22H21ClF2N4O2/c23-16-12-15(3-4-17(16)24)21(30)29-9-6-22(25,7-10-29)14-26-13-20-27-8-5-18(28-20)19-2-1-11-31-19/h1-5,8,11-12,26H,6-7,9-10,13-14H2
InChIKeyJTBLAGDPFZXZCX-UHFFFAOYSA-N
XLogP4.26
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone (CID 23625537) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2nccc(-c3ccco3)n2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is JTBLAGDPFZXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c23-16-12-15(3-4-17(16)24)21(30)29-9-6-22(25,7-10-29)14-26-13-20-27-8-5-18(28-20)19-2-1-11-31-19/h1-5,8,11-12,26H,6-7,9-10,13-14H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 446.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23625537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).