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

C19H21Cl2F2N5O — CID 23625534

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1Cl
InChIInChI=1S/C19H21Cl2F2N5O/c1-24-17-14(21)9-26-16(27-17)10-25-11-19(23)4-6-28(7-5-19)18(29)12-2-3-15(22)13(20)8-12/h2-3,8-9,25H,4-7,10-11H2,1H3,(H,24,26,27)
InChIKeyPCNIAOHOGYUOIN-UHFFFAOYSA-N
MW444.31 g/mol
LogP3.70
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 23625534) has the molecular formula C19H21Cl2F2N5O and a molecular weight of 444.31 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID23625534
Molecular FormulaC19H21Cl2F2N5O
Molecular Weight444.31 g/mol
Exact Mass443.11
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1Cl
InChIInChI=1S/C19H21Cl2F2N5O/c1-24-17-14(21)9-26-16(27-17)10-25-11-19(23)4-6-28(7-5-19)18(29)12-2-3-15(22)13(20)8-12/h2-3,8-9,25H,4-7,10-11H2,1H3,(H,24,26,27)
InChIKeyPCNIAOHOGYUOIN-UHFFFAOYSA-N
XLogP3.70
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 23625534) is (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1Cl.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is PCNIAOHOGYUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F2N5O/c1-24-17-14(21)9-26-16(27-17)10-25-11-19(23)4-6-28(7-5-19)18(29)12-2-3-15(22)13(20)8-12/h2-3,8-9,25H,4-7,10-11H2,1H3,(H,24,26,27).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 444.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 23625534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).