3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea

C20H27ClFN3O3 — CID 165119588

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)[C@H]3CCOC3)C2)c(F)cc1Cl
InChIInChI=1S/C20H27ClFN3O3/c1-13-8-15(18(22)9-17(13)21)10-23-20(27)24(2)16-4-3-6-25(11-16)19(26)14-5-7-28-12-14/h8-9,14,16H,3-7,10-12H2,1-2H3,(H,23,27)/t14-,16+/m0/s1
InChIKeyZHDSNUDHAPANQX-GOEBONIOSA-N
MW411.91 g/mol
LogP2.96
Rot. Bonds4

About 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea (PubChem CID 165119588) has the molecular formula C20H27ClFN3O3 and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
PubChem CID165119588
Molecular FormulaC20H27ClFN3O3
Molecular Weight411.91 g/mol
Exact Mass411.17
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)[C@H]3CCOC3)C2)c(F)cc1Cl
InChIInChI=1S/C20H27ClFN3O3/c1-13-8-15(18(22)9-17(13)21)10-23-20(27)24(2)16-4-3-6-25(11-16)19(26)14-5-7-28-12-14/h8-9,14,16H,3-7,10-12H2,1-2H3,(H,23,27)/t14-,16+/m0/s1
InChIKeyZHDSNUDHAPANQX-GOEBONIOSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea
CID 174350074
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
1-cyclopropyl-1-[(3R)-1-[(3R)-oxolane-3-carbonyl]piperidin-3-yl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 165119637
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea
CID 171644261
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644198
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea
CID 165120122
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-oxazole-4-carbonyl)piperidin-3-yl]urea
CID 165119985

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea?
The IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea (CID 165119588) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea is Cc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)[C@H]3CCOC3)C2)c(F)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea?
The InChIKey is ZHDSNUDHAPANQX-GOEBONIOSA-N. The full InChI is InChI=1S/C20H27ClFN3O3/c1-13-8-15(18(22)9-17(13)21)10-23-20(27)24(2)16-4-3-6-25(11-16)19(26)14-5-7-28-12-14/h8-9,14,16H,3-7,10-12H2,1-2H3,(H,23,27)/t14-,16+/m0/s1.
What are the key properties of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea?
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea has a molecular weight of 411.91 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea is sourced from PubChem (CID 165119588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).