1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C17H25F2N3O2 — CID 86817506

IUPAC1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NC1CCCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C17H25F2N3O2/c1-2-12(11-23)20-17(24)21-13-5-4-8-22(9-13)10-14-15(18)6-3-7-16(14)19/h3,6-7,12-13,23H,2,4-5,8-11H2,1H3,(H2,20,21,24)/t12-,13?/m0/s1
InChIKeyCUHQWQXIIICHSK-UEWDXFNNSA-N
MW341.40 g/mol
LogP2.00
Rot. Bonds6

About 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 86817506) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID86817506
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NC1CCCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C17H25F2N3O2/c1-2-12(11-23)20-17(24)21-13-5-4-8-22(9-13)10-14-15(18)6-3-7-16(14)19/h3,6-7,12-13,23H,2,4-5,8-11H2,1H3,(H2,20,21,24)/t12-,13?/m0/s1
InChIKeyCUHQWQXIIICHSK-UEWDXFNNSA-N
XLogP2.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea with MolForge

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Related Compounds

N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]ethanesulfonamide
CID 95331166
[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]urea
CID 118272184
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
CID 111508504
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetamide
CID 119884012
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-imidazol-1-ylpropanamide
CID 56787135
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-methylimidazole-4-carboxamide
CID 122138262
2-amino-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119883983
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119884021
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
(3R)-1-[(2,6-difluorophenyl)methyl]-3-(dimethylsulfamoylamino)piperidine
CID 95322592
(2R)-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119883979
(3R)-3-[[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-N,N-dimethylbutanamide
CID 97231897

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 86817506) is 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)NC1CCCN(Cc2c(F)cccc2F)C1.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is CUHQWQXIIICHSK-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-2-12(11-23)20-17(24)21-13-5-4-8-22(9-13)10-14-15(18)6-3-7-16(14)19/h3,6-7,12-13,23H,2,4-5,8-11H2,1H3,(H2,20,21,24)/t12-,13?/m0/s1.
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 341.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 86817506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).