1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

C17H23F2N3O2 — CID 138019906

IUPAC1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCC(O)CC1)N[C@@H]1C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H23F2N3O2/c18-11-1-2-13(15(19)9-11)14-10-16(14)21-17(24)20-5-8-22-6-3-12(23)4-7-22/h1-2,9,12,14,16,23H,3-8,10H2,(H2,20,21,24)/t14-,16+/m0/s1
InChIKeyFIUSJPBHGUWUCL-GOEBONIOSA-N
MW339.39 g/mol
LogP1.58
Rot. Bonds5

About 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea (PubChem CID 138019906) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
PubChem CID138019906
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCC(O)CC1)N[C@@H]1C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H23F2N3O2/c18-11-1-2-13(15(19)9-11)14-10-16(14)21-17(24)20-5-8-22-6-3-12(23)4-7-22/h1-2,9,12,14,16,23H,3-8,10H2,(H2,20,21,24)/t14-,16+/m0/s1
InChIKeyFIUSJPBHGUWUCL-GOEBONIOSA-N
XLogP1.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea with MolForge

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Related Compounds

4-ethyl-N-((1R,2S)-2-phenylcyclopropyl)piperazine-1-carboxamide
CID 44418566
N-[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclopentanecarboxamide
CID 46931416
(6R)-6-(1-hydroxyethyl)-1-[(1-phenylcyclopropyl)methyl]piperazine-2,3-dione
CID 16745889
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-hydroxypiperidine-1-carboxamide
CID 45487060
US9994546, Example 87
CID 118297861
US9670210, Example 109 (3R)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-3-ol
CID 118302753
US9670210, Example 110 (3S)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-3-ol
CID 118302754
US9670210, Example 61 (3S)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol
CID 118302782
US9670210, Example 60 (3R)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol
CID 118302831
US9670210, Example 112 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-4-ol
CID 118302847
US9670210, Example 111 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}azetidin-3-ol
CID 118302860
4-(2-cyclopropyl-2-hydroxyethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 71783434

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea (CID 138019906) is 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea is O=C(NCCN1CCC(O)CC1)N[C@@H]1C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea?
The InChIKey is FIUSJPBHGUWUCL-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c18-11-1-2-13(15(19)9-11)14-10-16(14)21-17(24)20-5-8-22-6-3-12(23)4-7-22/h1-2,9,12,14,16,23H,3-8,10H2,(H2,20,21,24)/t14-,16+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea?
1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea has a molecular weight of 339.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea is sourced from PubChem (CID 138019906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).