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SIVVBOBUWHOJPE-UHFFFAOYSA-N

C28H28F3N5O3 — CID 151851801

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(N2C=CC(N3CCOCC3)=NC2C)c2ccccc12
InChIInChI=1S/C28H28F3N5O3/c1-18-32-26(35-13-15-39-16-14-35)11-12-36(18)24-9-8-22(20-5-3-4-6-21(20)24)33-27(37)34-23-17-19(28(29,30)31)7-10-25(23)38-2/h3-12,17-18H,13-16H2,1-2H3,(H2,33,34,37)
InChIKeySIVVBOBUWHOJPE-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.92
Rot. Bonds4

About SIVVBOBUWHOJPE-UHFFFAOYSA-N

SIVVBOBUWHOJPE-UHFFFAOYSA-N (PubChem CID 151851801) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea.

Molecular Properties

Compound NameSIVVBOBUWHOJPE-UHFFFAOYSA-N
PubChem CID151851801
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(N2C=CC(N3CCOCC3)=NC2C)c2ccccc12
InChIInChI=1S/C28H28F3N5O3/c1-18-32-26(35-13-15-39-16-14-35)11-12-36(18)24-9-8-22(20-5-3-4-6-21(20)24)33-27(37)34-23-17-19(28(29,30)31)7-10-25(23)38-2/h3-12,17-18H,13-16H2,1-2H3,(H2,33,34,37)
InChIKeySIVVBOBUWHOJPE-UHFFFAOYSA-N
XLogP5.92
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of SIVVBOBUWHOJPE-UHFFFAOYSA-N?
The IUPAC name of SIVVBOBUWHOJPE-UHFFFAOYSA-N (CID 151851801) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-4-morpholin-4-yl-2H-pyrimidin-1-yl)naphthalen-1-yl]urea.
What is the SMILES notation for SIVVBOBUWHOJPE-UHFFFAOYSA-N?
The canonical SMILES for SIVVBOBUWHOJPE-UHFFFAOYSA-N is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(N2C=CC(N3CCOCC3)=NC2C)c2ccccc12.
What is the InChIKey of SIVVBOBUWHOJPE-UHFFFAOYSA-N?
The InChIKey is SIVVBOBUWHOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-18-32-26(35-13-15-39-16-14-35)11-12-36(18)24-9-8-22(20-5-3-4-6-21(20)24)33-27(37)34-23-17-19(28(29,30)31)7-10-25(23)38-2/h3-12,17-18H,13-16H2,1-2H3,(H2,33,34,37).
What are the key properties of SIVVBOBUWHOJPE-UHFFFAOYSA-N?
SIVVBOBUWHOJPE-UHFFFAOYSA-N has a molecular weight of 539.56 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for SIVVBOBUWHOJPE-UHFFFAOYSA-N is sourced from PubChem (CID 151851801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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