4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid

C29H32F3N3O4 — CID 21099729

IUPAC4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H32F3N3O4/c1-27(2,22-8-7-21(15-33-22)29(30,31)32)25(38)35-23-19-9-17-10-20(23)13-28(11-17,12-19)26(39)34-14-16-3-5-18(6-4-16)24(36)37/h3-8,15,17,19-20,23H,9-14H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyNRZZKISHWMTHPS-UHFFFAOYSA-N
MW543.59 g/mol
LogP4.70
Rot. Bonds7

About 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 21099729) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
PubChem CID21099729
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H32F3N3O4/c1-27(2,22-8-7-21(15-33-22)29(30,31)32)25(38)35-23-19-9-17-10-20(23)13-28(11-17,12-19)26(39)34-14-16-3-5-18(6-4-16)24(36)37/h3-8,15,17,19-20,23H,9-14H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyNRZZKISHWMTHPS-UHFFFAOYSA-N
XLogP4.70
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid (CID 21099729) is 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is NRZZKISHWMTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-27(2,22-8-7-21(15-33-22)29(30,31)32)25(38)35-23-19-9-17-10-20(23)13-28(11-17,12-19)26(39)34-14-16-3-5-18(6-4-16)24(36)37/h3-8,15,17,19-20,23H,9-14H2,1-2H3,(H,34,39)(H,35,38)(H,36,37).
What are the key properties of 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 543.59 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 21099729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).