[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

C22H27F2N3O2 — CID 121314183

IUPAC[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1[C@H]1CC1(F)F
InChIInChI=1S/C22H27F2N3O2/c1-14-8-9-16(27-12-15(11-25-27)21(2,3)29)13-26(14)20(28)18-7-5-4-6-17(18)19-10-22(19,23)24/h4-7,11-12,14,16,19,29H,8-10,13H2,1-3H3/t14-,16-,19-/m1/s1
InChIKeyVRYJMGFCXRPMAN-IDHHARJASA-N
MW403.47 g/mol
LogP4.10
Rot. Bonds4

About [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314183) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314183
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1[C@H]1CC1(F)F
InChIInChI=1S/C22H27F2N3O2/c1-14-8-9-16(27-12-15(11-25-27)21(2,3)29)13-26(14)20(28)18-7-5-4-6-17(18)19-10-22(19,23)24/h4-7,11-12,14,16,19,29H,8-10,13H2,1-3H3/t14-,16-,19-/m1/s1
InChIKeyVRYJMGFCXRPMAN-IDHHARJASA-N
XLogP4.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121314183) is [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1[C@H]1CC1(F)F.
What is the InChIKey of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is VRYJMGFCXRPMAN-IDHHARJASA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-14-8-9-16(27-12-15(11-25-27)21(2,3)29)13-26(14)20(28)18-7-5-4-6-17(18)19-10-22(19,23)24/h4-7,11-12,14,16,19,29H,8-10,13H2,1-3H3/t14-,16-,19-/m1/s1.
What are the key properties of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 403.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).