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

C41H37F3N4O5 — CID 56966218

IUPAC3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C41H37F3N4O5/c42-41(43,44)33-12-6-7-27(21-33)24-46-38(49)31-15-16-45-37(22-31)35-23-34(48-17-2-1-3-18-48)13-14-36(35)47-39(50)30-10-4-8-28(19-30)25-53-26-29-9-5-11-32(20-29)40(51)52/h4-16,19-23H,1-3,17-18,24-26H2,(H,46,49)(H,47,50)(H,51,52)
InChIKeyCTGNHVOADDDTSY-UHFFFAOYSA-N
MW722.76 g/mol
LogP8.35
Rot. Bonds12

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

3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid (PubChem CID 56966218) has the molecular formula C41H37F3N4O5 and a molecular weight of 722.76 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
PubChem CID56966218
Molecular FormulaC41H37F3N4O5
Molecular Weight722.76 g/mol
Exact Mass722.27
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C41H37F3N4O5/c42-41(43,44)33-12-6-7-27(21-33)24-46-38(49)31-15-16-45-37(22-31)35-23-34(48-17-2-1-3-18-48)13-14-36(35)47-39(50)30-10-4-8-28(19-30)25-53-26-29-9-5-11-32(20-29)40(51)52/h4-16,19-23H,1-3,17-18,24-26H2,(H,46,49)(H,47,50)(H,51,52)
InChIKeyCTGNHVOADDDTSY-UHFFFAOYSA-N
XLogP8.35
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.76
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid (CID 56966218) is 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid is O=C(O)c1cccc(COCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid?
The InChIKey is CTGNHVOADDDTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N4O5/c42-41(43,44)33-12-6-7-27(21-33)24-46-38(49)31-15-16-45-37(22-31)35-23-34(48-17-2-1-3-18-48)13-14-36(35)47-39(50)30-10-4-8-28(19-30)25-53-26-29-9-5-11-32(20-29)40(51)52/h4-16,19-23H,1-3,17-18,24-26H2,(H,46,49)(H,47,50)(H,51,52).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid?
3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid has a molecular weight of 722.76 g/mol, XLogP of 8.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid is sourced from PubChem (CID 56966218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).