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

C18H19ClF2N4O — CID 23625379

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncccn2)CC1
InChIInChI=1S/C18H19ClF2N4O/c19-14-10-13(2-3-15(14)20)17(26)25-8-4-18(21,5-9-25)12-22-11-16-23-6-1-7-24-16/h1-3,6-7,10,22H,4-5,8-9,11-12H2
InChIKeyNVHYRJREVWGTFW-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.00
Rot. Bonds5

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

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 23625379) has the molecular formula C18H19ClF2N4O and a molecular weight of 380.83 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
PubChem CID23625379
Molecular FormulaC18H19ClF2N4O
Molecular Weight380.83 g/mol
Exact Mass380.12
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncccn2)CC1
InChIInChI=1S/C18H19ClF2N4O/c19-14-10-13(2-3-15(14)20)17(26)25-8-4-18(21,5-9-25)12-22-11-16-23-6-1-7-24-16/h1-3,6-7,10,22H,4-5,8-9,11-12H2
InChIKeyNVHYRJREVWGTFW-UHFFFAOYSA-N
XLogP3.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
Pyrimidine-4-carboxamide, 65
CID 44520946
Bisanilinopyrimidine, 9b
CID 70702149
(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-6-(methylamino)pyridin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone
CID 9802369
(3-Chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10549236
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-4-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694238
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694239
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone (CID 23625379) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncccn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is NVHYRJREVWGTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O/c19-14-10-13(2-3-15(14)20)17(26)25-8-4-18(21,5-9-25)12-22-11-16-23-6-1-7-24-16/h1-3,6-7,10,22H,4-5,8-9,11-12H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 380.83 g/mol, XLogP of 3.00, 5 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-fluoro-4-[(pyrimidin-2-ylmethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23625379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).