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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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).