3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid

C28H35F3N4O5 — CID 22501916

IUPAC3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cn2)CC1
InChIInChI=1S/C28H35F3N4O5/c1-27(2,3)19-7-4-17(5-8-19)24(22-13-6-18(16-33-22)25(38)32-15-14-23(36)37)35-26(39)34-20-9-11-21(12-10-20)40-28(29,30)31/h6,9-13,16-17,19,24H,4-5,7-8,14-15H2,1-3H3,(H,32,38)(H,36,37)(H2,34,35,39)
InChIKeyCPQGHVOQAHECIS-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.90
Rot. Bonds9

About 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 22501916) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID22501916
Molecular FormulaC28H35F3N4O5
Molecular Weight564.61 g/mol
Exact Mass564.26
IUPAC Name3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cn2)CC1
InChIInChI=1S/C28H35F3N4O5/c1-27(2,3)19-7-4-17(5-8-19)24(22-13-6-18(16-33-22)25(38)32-15-14-23(36)37)35-26(39)34-20-9-11-21(12-10-20)40-28(29,30)31/h6,9-13,16-17,19,24H,4-5,7-8,14-15H2,1-3H3,(H,32,38)(H,36,37)(H2,34,35,39)
InChIKeyCPQGHVOQAHECIS-UHFFFAOYSA-N
XLogP5.90
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid (CID 22501916) is 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cn2)CC1.
What is the InChIKey of 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is CPQGHVOQAHECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O5/c1-27(2,3)19-7-4-17(5-8-19)24(22-13-6-18(16-33-22)25(38)32-15-14-23(36)37)35-26(39)34-20-9-11-21(12-10-20)40-28(29,30)31/h6,9-13,16-17,19,24H,4-5,7-8,14-15H2,1-3H3,(H,32,38)(H,36,37)(H2,34,35,39).
What are the key properties of 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 564.61 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22501916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).