3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid

C43H37F3N6O4 — CID 56966290

IUPAC3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2-c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C43H37F3N6O4/c44-43(45,46)34-12-5-7-28(22-34)26-49-40(53)32-15-16-47-38(24-32)36-25-35(51-18-2-1-3-19-51)13-14-37(36)50-41(54)31-10-6-9-30(23-31)39-48-17-20-52(39)27-29-8-4-11-33(21-29)42(55)56/h4-17,20-25H,1-3,18-19,26-27H2,(H,49,53)(H,50,54)(H,55,56)
InChIKeyITRLOJLQQCGWIK-UHFFFAOYSA-N
MW758.80 g/mol
LogP8.55
Rot. Bonds11

About 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid

3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 56966290) has the molecular formula C43H37F3N6O4 and a molecular weight of 758.80 g/mol. Its IUPAC name is 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID56966290
Molecular FormulaC43H37F3N6O4
Molecular Weight758.80 g/mol
Exact Mass758.28
IUPAC Name3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2-c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C43H37F3N6O4/c44-43(45,46)34-12-5-7-28(22-34)26-49-40(53)32-15-16-47-38(24-32)36-25-35(51-18-2-1-3-19-51)13-14-37(36)50-41(54)31-10-6-9-30(23-31)39-48-17-20-52(39)27-29-8-4-11-33(21-29)42(55)56/h4-17,20-25H,1-3,18-19,26-27H2,(H,49,53)(H,50,54)(H,55,56)
InChIKeyITRLOJLQQCGWIK-UHFFFAOYSA-N
XLogP8.55
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.80
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid (CID 56966290) is 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccnc2-c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1.
What is the InChIKey of 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is ITRLOJLQQCGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37F3N6O4/c44-43(45,46)34-12-5-7-28(22-34)26-49-40(53)32-15-16-47-38(24-32)36-25-35(51-18-2-1-3-19-51)13-14-37(36)50-41(54)31-10-6-9-30(23-31)39-48-17-20-52(39)27-29-8-4-11-33(21-29)42(55)56/h4-17,20-25H,1-3,18-19,26-27H2,(H,49,53)(H,50,54)(H,55,56).
What are the key properties of 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 758.80 g/mol, XLogP of 8.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56966290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).