3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid

C28H35F3N4O5 — CID 23549728

IUPAC3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)nc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3N4O5/c1-27(2,3)19-5-9-21(10-6-19)35(26(39)34-20-7-11-22(12-8-20)40-28(29,30)31)17-18-4-13-23(33-16-18)25(38)32-15-14-24(36)37/h4,7-8,11-13,16,19,21H,5-6,9-10,14-15,17H2,1-3H3,(H,32,38)(H,34,39)(H,36,37)
InChIKeyLSATWJXBEIKPQZ-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.82
Rot. Bonds9

About 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 23549728) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID23549728
Molecular FormulaC28H35F3N4O5
Molecular Weight564.61 g/mol
Exact Mass564.26
IUPAC Name3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)nc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3N4O5/c1-27(2,3)19-5-9-21(10-6-19)35(26(39)34-20-7-11-22(12-8-20)40-28(29,30)31)17-18-4-13-23(33-16-18)25(38)32-15-14-24(36)37/h4,7-8,11-13,16,19,21H,5-6,9-10,14-15,17H2,1-3H3,(H,32,38)(H,34,39)(H,36,37)
InChIKeyLSATWJXBEIKPQZ-UHFFFAOYSA-N
XLogP5.82
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid (CID 23549728) is 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)nc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is LSATWJXBEIKPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O5/c1-27(2,3)19-5-9-21(10-6-19)35(26(39)34-20-7-11-22(12-8-20)40-28(29,30)31)17-18-4-13-23(33-16-18)25(38)32-15-14-24(36)37/h4,7-8,11-13,16,19,21H,5-6,9-10,14-15,17H2,1-3H3,(H,32,38)(H,34,39)(H,36,37).
What are the key properties of 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 564.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23549728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).