1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea

C30H33F5N4O3 — CID 22217921

IUPAC1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
SMILESCOc1ccc(C(F)(F)C(F)(F)F)cc1NC(=O)Nc1ccc(N2CCC(CN3CCOCC3)CC2)c2ccccc12
InChIInChI=1S/C30H33F5N4O3/c1-41-27-9-6-21(29(31,32)30(33,34)35)18-25(27)37-28(40)36-24-7-8-26(23-5-3-2-4-22(23)24)39-12-10-20(11-13-39)19-38-14-16-42-17-15-38/h2-9,18,20H,10-17,19H2,1H3,(H2,36,37,40)
InChIKeySDDFXDGQQJJYFY-UHFFFAOYSA-N
MW592.61 g/mol
LogP6.70
Rot. Bonds7

About 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea

1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea (PubChem CID 22217921) has the molecular formula C30H33F5N4O3 and a molecular weight of 592.61 g/mol. Its IUPAC name is 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
PubChem CID22217921
Molecular FormulaC30H33F5N4O3
Molecular Weight592.61 g/mol
Exact Mass592.25
IUPAC Name1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
SMILESCOc1ccc(C(F)(F)C(F)(F)F)cc1NC(=O)Nc1ccc(N2CCC(CN3CCOCC3)CC2)c2ccccc12
InChIInChI=1S/C30H33F5N4O3/c1-41-27-9-6-21(29(31,32)30(33,34)35)18-25(27)37-28(40)36-24-7-8-26(23-5-3-2-4-22(23)24)39-12-10-20(11-13-39)19-38-14-16-42-17-15-38/h2-9,18,20H,10-17,19H2,1H3,(H2,36,37,40)
InChIKeySDDFXDGQQJJYFY-UHFFFAOYSA-N
XLogP6.70
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
The IUPAC name of 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea (CID 22217921) is 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea is COc1ccc(C(F)(F)C(F)(F)F)cc1NC(=O)Nc1ccc(N2CCC(CN3CCOCC3)CC2)c2ccccc12.
What is the InChIKey of 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
The InChIKey is SDDFXDGQQJJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N4O3/c1-41-27-9-6-21(29(31,32)30(33,34)35)18-25(27)37-28(40)36-24-7-8-26(23-5-3-2-4-22(23)24)39-12-10-20(11-13-39)19-38-14-16-42-17-15-38/h2-9,18,20H,10-17,19H2,1H3,(H2,36,37,40).
What are the key properties of 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea has a molecular weight of 592.61 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).