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

C41H37F3N4O4S — CID 66586740

IUPAC3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C41H37F3N4O4S/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)
InChIKeyBHDJEYINSAKPCT-UHFFFAOYSA-N
MW738.83 g/mol
LogP9.07
Rot. Bonds12

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

3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid (PubChem CID 66586740) has the molecular formula C41H37F3N4O4S and a molecular weight of 738.83 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid
PubChem CID66586740
Molecular FormulaC41H37F3N4O4S
Molecular Weight738.83 g/mol
Exact Mass738.25
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C41H37F3N4O4S/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)
InChIKeyBHDJEYINSAKPCT-UHFFFAOYSA-N
XLogP9.07
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.83
LogP ≤ 59.07
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]methylsulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid (CID 66586740) is 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]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]methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSCc2cccc(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]methylsulfanylmethyl]benzoic acid?
The InChIKey is BHDJEYINSAKPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N4O4S/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]methylsulfanylmethyl]benzoic acid?
3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid has a molecular weight of 738.83 g/mol, XLogP of 9.07, 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]methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 66586740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).