1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea

C28H27F3N4O3P- — CID 163733481

IUPAC1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea
SMILESCc1cccc(C(Cc2ccccc2)(NC(=O)NC2C=CC(F)=C(N([O-])O)C2)c2cccc(C(F)(F)P)c2)n1
InChIInChI=1S/C28H27F3N4O3P/c1-18-7-5-12-25(32-18)27(17-19-8-3-2-4-9-19,20-10-6-11-21(15-20)28(30,31)39)34-26(36)33-22-13-14-23(29)24(16-22)35(37)38/h2-15,22,37H,16-17,39H2,1H3,(H2,33,34,36)/q-1
InChIKeyRSRHIIYFQMPCAP-UHFFFAOYSA-N
MW555.52 g/mol
LogP5.80
Rot. Bonds8

About 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea

1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea (PubChem CID 163733481) has the molecular formula C28H27F3N4O3P- and a molecular weight of 555.52 g/mol. Its IUPAC name is 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea
PubChem CID163733481
Molecular FormulaC28H27F3N4O3P-
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Name1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea
SMILESCc1cccc(C(Cc2ccccc2)(NC(=O)NC2C=CC(F)=C(N([O-])O)C2)c2cccc(C(F)(F)P)c2)n1
InChIInChI=1S/C28H27F3N4O3P/c1-18-7-5-12-25(32-18)27(17-19-8-3-2-4-9-19,20-10-6-11-21(15-20)28(30,31)39)34-26(36)33-22-13-14-23(29)24(16-22)35(37)38/h2-15,22,37H,16-17,39H2,1H3,(H2,33,34,36)/q-1
InChIKeyRSRHIIYFQMPCAP-UHFFFAOYSA-N
XLogP5.80
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[1-(6-methyl-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,2,4,4-tetrafluoro-3H-chromen-6-yl)urea
CID 58921328
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58920647
N-[2-(6-methyl-2-pyridinyl)-3-phenyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzamide
CID 149093732
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
CID 58920940
1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921512
1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920941
1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
3-methyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 59459100
2-cyclopentyl-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921043
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
1-cyclopentyl-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58921712

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea (CID 163733481) is 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea is Cc1cccc(C(Cc2ccccc2)(NC(=O)NC2C=CC(F)=C(N([O-])O)C2)c2cccc(C(F)(F)P)c2)n1.
What is the InChIKey of 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is RSRHIIYFQMPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3P/c1-18-7-5-12-25(32-18)27(17-19-8-3-2-4-9-19,20-10-6-11-21(15-20)28(30,31)39)34-26(36)33-22-13-14-23(29)24(16-22)35(37)38/h2-15,22,37H,16-17,39H2,1H3,(H2,33,34,36)/q-1.
What are the key properties of 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea?
1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 555.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-1-(6-methyl-2-pyridinyl)-2-phenylethyl]-3-[4-fluoro-5-[hydroxy(oxido)amino]cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 163733481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).