3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid

C29H36F3N3O5 — CID 20742448

IUPAC3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cn2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36F3N3O5/c1-28(2,3)20-7-4-18(5-8-20)24(27(39)35-21-10-12-23(13-11-21)40-29(30,31)32)16-22-9-6-19(17-34-22)26(38)33-15-14-25(36)37/h6,9-13,17-18,20,24H,4-5,7-8,14-16H2,1-3H3,(H,33,38)(H,35,39)(H,36,37)
InChIKeyRLGQQGCNSXAHLV-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.83
Rot. Bonds10

About 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 20742448) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID20742448
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cn2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36F3N3O5/c1-28(2,3)20-7-4-18(5-8-20)24(27(39)35-21-10-12-23(13-11-21)40-29(30,31)32)16-22-9-6-19(17-34-22)26(38)33-15-14-25(36)37/h6,9-13,17-18,20,24H,4-5,7-8,14-16H2,1-3H3,(H,33,38)(H,35,39)(H,36,37)
InChIKeyRLGQQGCNSXAHLV-UHFFFAOYSA-N
XLogP5.83
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid (CID 20742448) is 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cn2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is RLGQQGCNSXAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-28(2,3)20-7-4-18(5-8-20)24(27(39)35-21-10-12-23(13-11-21)40-29(30,31)32)16-22-9-6-19(17-34-22)26(38)33-15-14-25(36)37/h6,9-13,17-18,20,24H,4-5,7-8,14-16H2,1-3H3,(H,33,38)(H,35,39)(H,36,37).
What are the key properties of 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 563.62 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20742448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).