[1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C21H24F2N4O — CID 127891054

IUPAC[1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(N2CCC(=Cc3ccc(F)c(F)c3)CC2)ncn1
InChIInChI=1S/C21H24F2N4O/c22-18-4-3-16(11-19(18)23)10-15-5-8-26(9-6-15)20-12-21(25-14-24-20)27-7-1-2-17(27)13-28/h3-4,10-12,14,17,28H,1-2,5-9,13H2
InChIKeyKPNIOUGJJQKKFA-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.40
Rot. Bonds4

About [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 127891054) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID127891054
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name[1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(N2CCC(=Cc3ccc(F)c(F)c3)CC2)ncn1
InChIInChI=1S/C21H24F2N4O/c22-18-4-3-16(11-19(18)23)10-15-5-8-26(9-6-15)20-12-21(25-14-24-20)27-7-1-2-17(27)13-28/h3-4,10-12,14,17,28H,1-2,5-9,13H2
InChIKeyKPNIOUGJJQKKFA-UHFFFAOYSA-N
XLogP3.40
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 127891054) is [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1cc(N2CCC(=Cc3ccc(F)c(F)c3)CC2)ncn1.
What is the InChIKey of [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KPNIOUGJJQKKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c22-18-4-3-16(11-19(18)23)10-15-5-8-26(9-6-15)20-12-21(25-14-24-20)27-7-1-2-17(27)13-28/h3-4,10-12,14,17,28H,1-2,5-9,13H2.
What are the key properties of [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 386.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127891054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).