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

C23H31ClFN3O4 — CID 165119777

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)C[C@@H]3COCCO3)C2)c(F)cc1Cl
InChIInChI=1S/C23H31ClFN3O4/c1-15-9-16(21(25)11-20(15)24)12-26-23(30)28(17-4-5-17)18-3-2-6-27(13-18)22(29)10-19-14-31-7-8-32-19/h9,11,17-19H,2-8,10,12-14H2,1H3,(H,26,30)/t18-,19-/m1/s1
InChIKeyWITMKEKEEHVTIS-RTBURBONSA-N
MW467.97 g/mol
LogP3.26
Rot. Bonds6

About 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

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 (PubChem CID 165119777) has the molecular formula C23H31ClFN3O4 and a molecular weight of 467.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
PubChem CID165119777
Molecular FormulaC23H31ClFN3O4
Molecular Weight467.97 g/mol
Exact Mass467.20
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)C[C@@H]3COCCO3)C2)c(F)cc1Cl
InChIInChI=1S/C23H31ClFN3O4/c1-15-9-16(21(25)11-20(15)24)12-26-23(30)28(17-4-5-17)18-3-2-6-27(13-18)22(29)10-19-14-31-7-8-32-19/h9,11,17-19H,2-8,10,12-14H2,1H3,(H,26,30)/t18-,19-/m1/s1
InChIKeyWITMKEKEEHVTIS-RTBURBONSA-N
XLogP3.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
CID 165119588
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
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
3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
CID 176708213
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119500
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
1-cyclopropyl-1-[(3R)-1-[(3R)-oxolane-3-carbonyl]piperidin-3-yl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 165119637
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)C[C@@H]3COCCO3)C2)c(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is WITMKEKEEHVTIS-RTBURBONSA-N. The full InChI is InChI=1S/C23H31ClFN3O4/c1-15-9-16(21(25)11-20(15)24)12-26-23(30)28(17-4-5-17)18-3-2-6-27(13-18)22(29)10-19-14-31-7-8-32-19/h9,11,17-19H,2-8,10,12-14H2,1H3,(H,26,30)/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.97 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165119777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).