[4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C22H19F3N4O — CID 163385695

IUPAC[4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H19F3N4O/c23-16-10-15(11-17(24)12-16)13-22(25)4-8-29(9-5-22)21(30)18-2-1-6-27-20(18)19-3-7-26-14-28-19/h1-3,6-7,10-12,14H,4-5,8-9,13H2
InChIKeyFCKFGJYWNICTJN-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.00
Rot. Bonds4

About [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385695) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385695
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name[4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H19F3N4O/c23-16-10-15(11-17(24)12-16)13-22(25)4-8-29(9-5-22)21(30)18-2-1-6-27-20(18)19-3-7-26-14-28-19/h1-3,6-7,10-12,14H,4-5,8-9,13H2
InChIKeyFCKFGJYWNICTJN-UHFFFAOYSA-N
XLogP4.00
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ck-2127107
CID 67454400
BPKDi
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4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
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Imnopitant
CID 9808518
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726
5,11-Dihydro-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 470729
2-Ethyl-9-methyl-13-[2-(pyridin-3-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470730
2-Ethyl-9-methyl-13-[2-(pyridin-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470731
2-Ethyl-9-methyl-13-[2-(pyrimidin-5-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470732
2-Ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470734

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385695) is [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is FCKFGJYWNICTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-16-10-15(11-17(24)12-16)13-22(25)4-8-29(9-5-22)21(30)18-2-1-6-27-20(18)19-3-7-26-14-28-19/h1-3,6-7,10-12,14H,4-5,8-9,13H2.
What are the key properties of [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 412.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).