3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid

C32H35F3N4O4 — CID 69078787

IUPAC3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid
SMILESCCc1cc(C(=O)C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(C(N)c3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C32H35F3N4O4/c1-3-21-18-23(29(40)32(33,34)35)16-19(2)27(21)30(41)38-26(31(42)43)17-20-7-9-24(10-8-20)39-14-11-22(12-15-39)28(36)25-6-4-5-13-37-25/h4-10,13,16,18,22,26,28H,3,11-12,14-15,17,36H2,1-2H3,(H,38,41)(H,42,43)
InChIKeyIFKYCZSXYPXBHU-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.04
Rot. Bonds10

About 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid

3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid (PubChem CID 69078787) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid
PubChem CID69078787
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Name3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid
SMILESCCc1cc(C(=O)C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(C(N)c3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C32H35F3N4O4/c1-3-21-18-23(29(40)32(33,34)35)16-19(2)27(21)30(41)38-26(31(42)43)17-20-7-9-24(10-8-20)39-14-11-22(12-15-39)28(36)25-6-4-5-13-37-25/h4-10,13,16,18,22,26,28H,3,11-12,14-15,17,36H2,1-2H3,(H,38,41)(H,42,43)
InChIKeyIFKYCZSXYPXBHU-UHFFFAOYSA-N
XLogP5.04
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

CID 10459917
CID 10459917
CID 10530610
CID 10530610
CID 10721552
CID 10721552
CID 6539267
CID 6539267
CID 6539268
CID 6539268
CID 6539269
CID 6539269
CID 6539273
CID 6539273
CID 6539274
CID 6539274
CID 6539275
CID 6539275
CID 71463525
CID 71463525
CID 71463526
CID 71463526
CID 71463527
CID 71463527

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid (CID 69078787) is 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid is CCc1cc(C(=O)C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(C(N)c3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid?
The InChIKey is IFKYCZSXYPXBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-3-21-18-23(29(40)32(33,34)35)16-19(2)27(21)30(41)38-26(31(42)43)17-20-7-9-24(10-8-20)39-14-11-22(12-15-39)28(36)25-6-4-5-13-37-25/h4-10,13,16,18,22,26,28H,3,11-12,14-15,17,36H2,1-2H3,(H,38,41)(H,42,43).
What are the key properties of 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid?
3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid has a molecular weight of 596.65 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[amino(pyridin-2-yl)methyl]piperidin-1-yl]phenyl]-2-[[2-ethyl-6-methyl-4-(2,2,2-trifluoroacetyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 69078787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).