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VUHUIMGDVJTWMZ-UHFFFAOYSA-N

C23H20F3N5O3 — CID 72945769

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

IUPACN-[6-[3-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O3/c1-13-9-17(34-20-11-19(27-12-28-20)31-21(32)14-5-6-14)7-8-18(13)30-22(33)29-16-4-2-3-15(10-16)23(24,25)26/h2-4,7-12,14H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32)
InChIKeyVUHUIMGDVJTWMZ-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.59
Rot. Bonds6

About VUHUIMGDVJTWMZ-UHFFFAOYSA-N

VUHUIMGDVJTWMZ-UHFFFAOYSA-N (PubChem CID 72945769) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameVUHUIMGDVJTWMZ-UHFFFAOYSA-N
PubChem CID72945769
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC NameN-[6-[3-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O3/c1-13-9-17(34-20-11-19(27-12-28-20)31-21(32)14-5-6-14)7-8-18(13)30-22(33)29-16-4-2-3-15(10-16)23(24,25)26/h2-4,7-12,14H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32)
InChIKeyVUHUIMGDVJTWMZ-UHFFFAOYSA-N
XLogP5.59
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of VUHUIMGDVJTWMZ-UHFFFAOYSA-N?
The IUPAC name of VUHUIMGDVJTWMZ-UHFFFAOYSA-N (CID 72945769) is N-[6-[3-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for VUHUIMGDVJTWMZ-UHFFFAOYSA-N?
The canonical SMILES for VUHUIMGDVJTWMZ-UHFFFAOYSA-N is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of VUHUIMGDVJTWMZ-UHFFFAOYSA-N?
The InChIKey is VUHUIMGDVJTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-13-9-17(34-20-11-19(27-12-28-20)31-21(32)14-5-6-14)7-8-18(13)30-22(33)29-16-4-2-3-15(10-16)23(24,25)26/h2-4,7-12,14H,5-6H2,1H3,(H2,29,30,33)(H,27,28,31,32).
What are the key properties of VUHUIMGDVJTWMZ-UHFFFAOYSA-N?
VUHUIMGDVJTWMZ-UHFFFAOYSA-N has a molecular weight of 471.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for VUHUIMGDVJTWMZ-UHFFFAOYSA-N is sourced from PubChem (CID 72945769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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