1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea

C17H14BrF6N3O — CID 89330124

IUPAC1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)C(F)(F)F
InChIInChI=1S/C17H14BrF6N3O/c1-9(16(19,20)21)26-15(28)27-13(14-12(18)3-2-8-25-14)10-4-6-11(7-5-10)17(22,23)24/h2-9,13H,1H3,(H2,26,27,28)/t9-,13-/m0/s1
InChIKeyGZJHLTVSKCCFRM-ZANVPECISA-N
MW470.21 g/mol
LogP5.20
Rot. Bonds4

About 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea

1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea (PubChem CID 89330124) has the molecular formula C17H14BrF6N3O and a molecular weight of 470.21 g/mol. Its IUPAC name is 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea.

Molecular Properties

Compound Name1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
PubChem CID89330124
Molecular FormulaC17H14BrF6N3O
Molecular Weight470.21 g/mol
Exact Mass469.02
IUPAC Name1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)C(F)(F)F
InChIInChI=1S/C17H14BrF6N3O/c1-9(16(19,20)21)26-15(28)27-13(14-12(18)3-2-8-25-14)10-4-6-11(7-5-10)17(22,23)24/h2-9,13H,1H3,(H2,26,27,28)/t9-,13-/m0/s1
InChIKeyGZJHLTVSKCCFRM-ZANVPECISA-N
XLogP5.20
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.21
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The IUPAC name of 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea (CID 89330124) is 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea.
What is the SMILES notation for 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The canonical SMILES for 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea is C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)C(F)(F)F.
What is the InChIKey of 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The InChIKey is GZJHLTVSKCCFRM-ZANVPECISA-N. The full InChI is InChI=1S/C17H14BrF6N3O/c1-9(16(19,20)21)26-15(28)27-13(14-12(18)3-2-8-25-14)10-4-6-11(7-5-10)17(22,23)24/h2-9,13H,1H3,(H2,26,27,28)/t9-,13-/m0/s1.
What are the key properties of 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea has a molecular weight of 470.21 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea is sourced from PubChem (CID 89330124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).