3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid

C18H15F6N3O3 — CID 89311002

IUPAC3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C18H15F6N3O3/c19-17(20,21)11-5-3-10(4-6-11)14(27-16(30)26-9-7-13(28)29)15-12(18(22,23)24)2-1-8-25-15/h1-6,8,14H,7,9H2,(H,28,29)(H2,26,27,30)
InChIKeyVKGIGAGZEJHHNR-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.98
Rot. Bonds6

About 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid

3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid (PubChem CID 89311002) has the molecular formula C18H15F6N3O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
PubChem CID89311002
Molecular FormulaC18H15F6N3O3
Molecular Weight435.32 g/mol
Exact Mass435.10
IUPAC Name3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C18H15F6N3O3/c19-17(20,21)11-5-3-10(4-6-11)14(27-16(30)26-9-7-13(28)29)15-12(18(22,23)24)2-1-8-25-15/h1-6,8,14H,7,9H2,(H,28,29)(H2,26,27,30)
InChIKeyVKGIGAGZEJHHNR-UHFFFAOYSA-N
XLogP3.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310502
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310617
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 71487310
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
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 159164409
1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 157120681
1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 71487105
methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310762
methyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310763
ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310785
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid (CID 89311002) is 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid?
The InChIKey is VKGIGAGZEJHHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3/c19-17(20,21)11-5-3-10(4-6-11)14(27-16(30)26-9-7-13(28)29)15-12(18(22,23)24)2-1-8-25-15/h1-6,8,14H,7,9H2,(H,28,29)(H2,26,27,30).
What are the key properties of 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid?
3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid has a molecular weight of 435.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 89311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).