(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C22H27ClF2N4O — CID 10694239

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C22H27ClF2N4O/c1-15-4-6-17(27-20(15)28(2)3)13-26-14-22(25)8-10-29(11-9-22)21(30)16-5-7-19(24)18(23)12-16/h4-7,12,26H,8-11,13-14H2,1-3H3
InChIKeyPJUIHPOKHRKRJO-UHFFFAOYSA-N
MW436.93 g/mol
LogP3.98
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10694239) has the molecular formula C22H27ClF2N4O and a molecular weight of 436.93 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10694239
Molecular FormulaC22H27ClF2N4O
Molecular Weight436.93 g/mol
Exact Mass436.18
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C22H27ClF2N4O/c1-15-4-6-17(27-20(15)28(2)3)13-26-14-22(25)8-10-29(11-9-22)21(30)16-5-7-19(24)18(23)12-16/h4-7,12,26H,8-11,13-14H2,1-3H3
InChIKeyPJUIHPOKHRKRJO-UHFFFAOYSA-N
XLogP3.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.98
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-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10694239) is (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is PJUIHPOKHRKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N4O/c1-15-4-6-17(27-20(15)28(2)3)13-26-14-22(25)8-10-29(11-9-22)21(30)16-5-7-19(24)18(23)12-16/h4-7,12,26H,8-11,13-14H2,1-3H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 436.93 g/mol, XLogP of 3.98, 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-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10694239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).