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

C40H35F3N4O4S — CID 56966217

IUPAC3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C40H35F3N4O4S/c41-40(42,43)31-11-5-7-26(20-31)24-45-37(48)29-15-16-44-36(22-29)34-23-32(47-17-2-1-3-18-47)13-14-35(34)46-38(49)28-9-6-12-33(21-28)52-25-27-8-4-10-30(19-27)39(50)51/h4-16,19-23H,1-3,17-18,24-25H2,(H,45,48)(H,46,49)(H,50,51)
InChIKeyORBWHUXMTXXLAL-UHFFFAOYSA-N
MW724.81 g/mol
LogP8.93
Rot. Bonds11

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

3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 56966217) has the molecular formula C40H35F3N4O4S and a molecular weight of 724.81 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID56966217
Molecular FormulaC40H35F3N4O4S
Molecular Weight724.81 g/mol
Exact Mass724.23
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C40H35F3N4O4S/c41-40(42,43)31-11-5-7-26(20-31)24-45-37(48)29-15-16-44-36(22-29)34-23-32(47-17-2-1-3-18-47)13-14-35(34)46-38(49)28-9-6-12-33(21-28)52-25-27-8-4-10-30(19-27)39(50)51/h4-16,19-23H,1-3,17-18,24-25H2,(H,45,48)(H,46,49)(H,50,51)
InChIKeyORBWHUXMTXXLAL-UHFFFAOYSA-N
XLogP8.93
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 58.93
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]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid (CID 56966217) is 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]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]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2cccc(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]sulfanylmethyl]benzoic acid?
The InChIKey is ORBWHUXMTXXLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N4O4S/c41-40(42,43)31-11-5-7-26(20-31)24-45-37(48)29-15-16-44-36(22-29)34-23-32(47-17-2-1-3-18-47)13-14-35(34)46-38(49)28-9-6-12-33(21-28)52-25-27-8-4-10-30(19-27)39(50)51/h4-16,19-23H,1-3,17-18,24-25H2,(H,45,48)(H,46,49)(H,50,51).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid?
3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 724.81 g/mol, XLogP of 8.93, 11 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]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 56966217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).