2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile

C19H18ClF2N5O — CID 142772493

IUPAC2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C19H18ClF2N5O/c20-15-7-14(1-2-16(15)21)18(28)27-5-3-19(22,4-6-27)12-24-11-17-25-9-13(8-23)10-26-17/h1-2,7,9-10,24H,3-6,11-12H2
InChIKeyWGVHTBRRWWDGAU-UHFFFAOYSA-N
MW405.84 g/mol
LogP2.87
Rot. Bonds5

About 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile

2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile (PubChem CID 142772493) has the molecular formula C19H18ClF2N5O and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile
PubChem CID142772493
Molecular FormulaC19H18ClF2N5O
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C19H18ClF2N5O/c20-15-7-14(1-2-16(15)21)18(28)27-5-3-19(22,4-6-27)12-24-11-17-25-9-13(8-23)10-26-17/h1-2,7,9-10,24H,3-6,11-12H2
InChIKeyWGVHTBRRWWDGAU-UHFFFAOYSA-N
XLogP2.87
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347005
(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625536
[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 159251809
(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615953
(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615940
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347004
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
CID 160808919
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[[[deuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615966
(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[[[dideuterio-[5-(1,1-dideuterioethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 159311394
(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
CID 129384140
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 155615917

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile (CID 142772493) is 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile is N#Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile?
The InChIKey is WGVHTBRRWWDGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O/c20-15-7-14(1-2-16(15)21)18(28)27-5-3-19(22,4-6-27)12-24-11-17-25-9-13(8-23)10-26-17/h1-2,7,9-10,24H,3-6,11-12H2.
What are the key properties of 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile?
2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile has a molecular weight of 405.84 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142772493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).