1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane

C26H34F2N3OP — CID 142888437

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane
SMILESC=CC(C)(c1ccccc1)N(CCc1cc(F)ccc1F)C(=O)N(C)C1CCNCC1.[H]P=C
InChIInChI=1S/C25H31F2N3O.CH3P/c1-4-25(2,20-8-6-5-7-9-20)30(17-14-19-18-21(26)10-11-23(19)27)24(31)29(3)22-12-15-28-16-13-22;1-2/h4-11,18,22,28H,1,12-17H2,2-3H3;2H,1H2
InChIKeyDKXSMUXHLFVQKP-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.28
Rot. Bonds7

About 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane

1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane (PubChem CID 142888437) has the molecular formula C26H34F2N3OP and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane
PubChem CID142888437
Molecular FormulaC26H34F2N3OP
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane
SMILESC=CC(C)(c1ccccc1)N(CCc1cc(F)ccc1F)C(=O)N(C)C1CCNCC1.[H]P=C
InChIInChI=1S/C25H31F2N3O.CH3P/c1-4-25(2,20-8-6-5-7-9-20)30(17-14-19-18-21(26)10-11-23(19)27)24(31)29(3)22-12-15-28-16-13-22;1-2/h4-11,18,22,28H,1,12-17H2,2-3H3;2H,1H2
InChIKeyDKXSMUXHLFVQKP-UHFFFAOYSA-N
XLogP5.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-difluorophenyl)-N-methyl-N-piperidin-4-ylpropanamide
CID 119443603
3-(2,5-difluorophenyl)-N-propyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119532213
2-methyl-2-phenyl-N-piperidin-4-yl-N-propylpropanamide
CID 60806254
2,4-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443342
N-[2-(2,5-difluorophenyl)ethyl]-N-methylazetidine-3-carboxamide
CID 115159086
4-[2-(2,5-difluorophenyl)ethyl-methylamino]cyclohexan-1-ol
CID 115149605
2,4,6-trifluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 65100676
2-(3-chloro-5-methylphenyl)-N,2-dimethyl-N-piperidin-4-ylpropanamide;ethene;1-fluoro-3-methylbenzene
CID 143200782
3-methyl-3-phenyl-N-piperidin-4-yl-N-propylbutanamide
CID 119825434
2-(3-fluorophenyl)-N,2-dimethyl-N-pyrrolidin-3-ylpropanamide
CID 119550385
3-methyl-3-phenyl-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 119825433
2-(2-chloro-6-fluorophenyl)-N-methyl-N-piperidin-4-ylacetamide
CID 43602048

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane (CID 142888437) is 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane is C=CC(C)(c1ccccc1)N(CCc1cc(F)ccc1F)C(=O)N(C)C1CCNCC1.[H]P=C.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane?
The InChIKey is DKXSMUXHLFVQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O.CH3P/c1-4-25(2,20-8-6-5-7-9-20)30(17-14-19-18-21(26)10-11-23(19)27)24(31)29(3)22-12-15-28-16-13-22;1-2/h4-11,18,22,28H,1,12-17H2,2-3H3;2H,1H2.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane?
1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane has a molecular weight of 473.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-methyl-1-(2-phenylbut-3-en-2-yl)-3-piperidin-4-ylurea;methylidenephosphane is sourced from PubChem (CID 142888437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).