(2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone

C21H23F4N3O — CID 176618531

IUPAC(2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1CCCCC1(F)F)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1
InChIInChI=1S/C21H23F4N3O/c22-18-15(4-5-16(19(18)23)14-11-26-27-12-14)13-6-9-28(10-7-13)20(29)17-3-1-2-8-21(17,24)25/h4-5,11-13,17H,1-3,6-10H2,(H,26,27)
InChIKeyJAOHGAPTCHARAJ-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.89
Rot. Bonds3

About (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone

(2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone (PubChem CID 176618531) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
PubChem CID176618531
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name(2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1CCCCC1(F)F)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1
InChIInChI=1S/C21H23F4N3O/c22-18-15(4-5-16(19(18)23)14-11-26-27-12-14)13-6-9-28(10-7-13)20(29)17-3-1-2-8-21(17,24)25/h4-5,11-13,17H,1-3,6-10H2,(H,26,27)
InChIKeyJAOHGAPTCHARAJ-UHFFFAOYSA-N
XLogP4.89
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone (CID 176618531) is (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone is O=C(C1CCCCC1(F)F)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1.
What is the InChIKey of (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The InChIKey is JAOHGAPTCHARAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c22-18-15(4-5-16(19(18)23)14-11-26-27-12-14)13-6-9-28(10-7-13)20(29)17-3-1-2-8-21(17,24)25/h4-5,11-13,17H,1-3,6-10H2,(H,26,27).
What are the key properties of (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
(2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone has a molecular weight of 409.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 176618531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).