1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea

C22H20F5N5O2 — CID 73294970

IUPAC1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1
InChIInChI=1S/C22H20F5N5O2/c1-2-28-21(34)31-16-10-14(12-3-5-13(6-4-12)18(33)19(23)24)9-15(11-16)30-20-29-8-7-17(32-20)22(25,26)27/h3-11,18-19,33H,2H2,1H3,(H2,28,31,34)(H,29,30,32)/t18-/m1/s1
InChIKeyGIZANWXTAAKQTO-GOSISDBHSA-N
MW481.43 g/mol
LogP5.35
Rot. Bonds7

About 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea

1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea (PubChem CID 73294970) has the molecular formula C22H20F5N5O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea
PubChem CID73294970
Molecular FormulaC22H20F5N5O2
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1
InChIInChI=1S/C22H20F5N5O2/c1-2-28-21(34)31-16-10-14(12-3-5-13(6-4-12)18(33)19(23)24)9-15(11-16)30-20-29-8-7-17(32-20)22(25,26)27/h3-11,18-19,33H,2H2,1H3,(H2,28,31,34)(H,29,30,32)/t18-/m1/s1
InChIKeyGIZANWXTAAKQTO-GOSISDBHSA-N
XLogP5.35
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea (CID 73294970) is 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea is CCNC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1.
What is the InChIKey of 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea?
The InChIKey is GIZANWXTAAKQTO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F5N5O2/c1-2-28-21(34)31-16-10-14(12-3-5-13(6-4-12)18(33)19(23)24)9-15(11-16)30-20-29-8-7-17(32-20)22(25,26)27/h3-11,18-19,33H,2H2,1H3,(H2,28,31,34)(H,29,30,32)/t18-/m1/s1.
What are the key properties of 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea?
1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea has a molecular weight of 481.43 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-ethylurea is sourced from PubChem (CID 73294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).