(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C18H22F5N3O — CID 146077906

IUPAC(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCN(CC1CCN(C(=O)C2CC(F)(F)C2)CC1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C18H22F5N3O/c1-25(15-8-14(2-5-24-15)18(21,22)23)11-12-3-6-26(7-4-12)16(27)13-9-17(19,20)10-13/h2,5,8,12-13H,3-4,6-7,9-11H2,1H3
InChIKeyXAIOFGWKSXBOQD-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.82
Rot. Bonds4

About (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 146077906) has the molecular formula C18H22F5N3O and a molecular weight of 391.38 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID146077906
Molecular FormulaC18H22F5N3O
Molecular Weight391.38 g/mol
Exact Mass391.17
IUPAC Name(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCN(CC1CCN(C(=O)C2CC(F)(F)C2)CC1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C18H22F5N3O/c1-25(15-8-14(2-5-24-15)18(21,22)23)11-12-3-6-26(7-4-12)16(27)13-9-17(19,20)10-13/h2,5,8,12-13H,3-4,6-7,9-11H2,1H3
InChIKeyXAIOFGWKSXBOQD-UHFFFAOYSA-N
XLogP3.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 146077906) is (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is CN(CC1CCN(C(=O)C2CC(F)(F)C2)CC1)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is XAIOFGWKSXBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5N3O/c1-25(15-8-14(2-5-24-15)18(21,22)23)11-12-3-6-26(7-4-12)16(27)13-9-17(19,20)10-13/h2,5,8,12-13H,3-4,6-7,9-11H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 391.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[4-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 146077906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).