(3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C19H19ClF4N4O — CID 23625381

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(C(F)F)cn2)CC1
InChIInChI=1S/C19H19ClF4N4O/c20-14-7-12(1-2-15(14)21)18(29)28-5-3-19(24,4-6-28)11-25-10-16-26-8-13(9-27-16)17(22)23/h1-2,7-9,17,25H,3-6,10-11H2
InChIKeyALRMLGZWEBQTCK-UHFFFAOYSA-N
MW430.83 g/mol
LogP3.94
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 23625381) has the molecular formula C19H19ClF4N4O and a molecular weight of 430.83 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID23625381
Molecular FormulaC19H19ClF4N4O
Molecular Weight430.83 g/mol
Exact Mass430.12
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(C(F)F)cn2)CC1
InChIInChI=1S/C19H19ClF4N4O/c20-14-7-12(1-2-15(14)21)18(29)28-5-3-19(24,4-6-28)11-25-10-16-26-8-13(9-27-16)17(22)23/h1-2,7-9,17,25H,3-6,10-11H2
InChIKeyALRMLGZWEBQTCK-UHFFFAOYSA-N
XLogP3.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 23625381) is (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(C(F)F)cn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is ALRMLGZWEBQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N4O/c20-14-7-12(1-2-15(14)21)18(29)28-5-3-19(24,4-6-28)11-25-10-16-26-8-13(9-27-16)17(22)23/h1-2,7-9,17,25H,3-6,10-11H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 430.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[[5-(difluoromethyl)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 23625381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).