1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid

C26H20F9N3O5 — CID 161010275

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccc2c(c1)OCO2)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19F6N3O3.C2HF3O2/c25-23(26,27)16-6-4-15(5-7-16)20(21-17(24(28,29)30)2-1-10-31-21)33-22(34)32-11-9-14-3-8-18-19(12-14)36-13-35-18;3-2(4,5)1(6)7/h1-8,10,12,20H,9,11,13H2,(H2,32,33,34);(H,6,7)/t20-;/m0./s1
InChIKeyTXARLRCGNGOFSY-BDQAORGHSA-N
MW625.44 g/mol
LogP6.11
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 161010275) has the molecular formula C26H20F9N3O5 and a molecular weight of 625.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID161010275
Molecular FormulaC26H20F9N3O5
Molecular Weight625.44 g/mol
Exact Mass625.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccc2c(c1)OCO2)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19F6N3O3.C2HF3O2/c25-23(26,27)16-6-4-15(5-7-16)20(21-17(24(28,29)30)2-1-10-31-21)33-22(34)32-11-9-14-3-8-18-19(12-14)36-13-35-18;3-2(4,5)1(6)7/h1-8,10,12,20H,9,11,13H2,(H2,32,33,34);(H,6,7)/t20-;/m0./s1
InChIKeyTXARLRCGNGOFSY-BDQAORGHSA-N
XLogP6.11
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.44
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 90350431
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310617
1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 157120681
1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310502
1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 159774155
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 90216983
1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 123135758
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
methyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310763
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 161010275) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid is O=C(NCCc1ccc2c(c1)OCO2)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is TXARLRCGNGOFSY-BDQAORGHSA-N. The full InChI is InChI=1S/C24H19F6N3O3.C2HF3O2/c25-23(26,27)16-6-4-15(5-7-16)20(21-17(24(28,29)30)2-1-10-31-21)33-22(34)32-11-9-14-3-8-18-19(12-14)36-13-35-18;3-2(4,5)1(6)7/h1-8,10,12,20H,9,11,13H2,(H2,32,33,34);(H,6,7)/t20-;/m0./s1.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 625.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161010275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).