1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C35H31F3N4O4 — CID 10211362

IUPAC1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C35H31F3N4O4/c1-44-32-8-4-5-9-33(32)46-31-15-11-24(35(36,37)38)20-30(31)41-34(43)40-29-14-13-26(27-6-2-3-7-28(27)29)23-10-12-25(39-21-23)22-42-16-18-45-19-17-42/h2-15,20-21H,16-19,22H2,1H3,(H2,40,41,43)
InChIKeyJRUKMXCPKKAGES-UHFFFAOYSA-N
MW628.65 g/mol
LogP8.20
Rot. Bonds8

About 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10211362) has the molecular formula C35H31F3N4O4 and a molecular weight of 628.65 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10211362
Molecular FormulaC35H31F3N4O4
Molecular Weight628.65 g/mol
Exact Mass628.23
IUPAC Name1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C35H31F3N4O4/c1-44-32-8-4-5-9-33(32)46-31-15-11-24(35(36,37)38)20-30(31)41-34(43)40-29-14-13-26(27-6-2-3-7-28(27)29)23-10-12-25(39-21-23)22-42-16-18-45-19-17-42/h2-15,20-21H,16-19,22H2,1H3,(H2,40,41,43)
InChIKeyJRUKMXCPKKAGES-UHFFFAOYSA-N
XLogP8.20
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10211362) is 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is JRUKMXCPKKAGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O4/c1-44-32-8-4-5-9-33(32)46-31-15-11-24(35(36,37)38)20-30(31)41-34(43)40-29-14-13-26(27-6-2-3-7-28(27)29)23-10-12-25(39-21-23)22-42-16-18-45-19-17-42/h2-15,20-21H,16-19,22H2,1H3,(H2,40,41,43).
What are the key properties of 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 628.65 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10211362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).