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

C41H37F3N4O4S — CID 56649420

IUPAC2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)cc1
InChIInChI=1S/C41H37F3N4O4S/c42-41(43,44)32-9-5-6-28(21-32)25-46-39(51)31-16-17-45-37(23-31)35-24-33(48-18-2-1-3-19-48)12-15-36(35)47-40(52)30-8-4-7-29(20-30)26-53-34-13-10-27(11-14-34)22-38(49)50/h4-17,20-21,23-24H,1-3,18-19,22,25-26H2,(H,46,51)(H,47,52)(H,49,50)
InChIKeyIZBSNWASEXYJFV-UHFFFAOYSA-N
MW738.83 g/mol
LogP8.86
Rot. Bonds12

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

2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid (PubChem CID 56649420) has the molecular formula C41H37F3N4O4S and a molecular weight of 738.83 g/mol. Its IUPAC name is 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid
PubChem CID56649420
Molecular FormulaC41H37F3N4O4S
Molecular Weight738.83 g/mol
Exact Mass738.25
IUPAC Name2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)cc1
InChIInChI=1S/C41H37F3N4O4S/c42-41(43,44)32-9-5-6-28(21-32)25-46-39(51)31-16-17-45-37(23-31)35-24-33(48-18-2-1-3-19-48)12-15-36(35)47-40(52)30-8-4-7-29(20-30)26-53-34-13-10-27(11-14-34)22-38(49)50/h4-17,20-21,23-24H,1-3,18-19,22,25-26H2,(H,46,51)(H,47,52)(H,49,50)
InChIKeyIZBSNWASEXYJFV-UHFFFAOYSA-N
XLogP8.86
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 ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 89936935
N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536251
3-(3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoic acid
CID 56649406
3-[[3-[[4-Piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56649421
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]sulfanylmethyl]benzoic acid
CID 56966217
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
CID 56966218
3-((3-((4-(Pyrrolidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)-pyridin-2-yl)phenyl)carbamoyl)benzyl)thio)propanoic acid
CID 56966291
Methyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzylthio)propanoate
CID 66586726
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl) carbamoyl) pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoate
CID 66586733
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-morpholinophenyl)carbamoyl)benzylthio)propanoate
CID 66586738
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid
CID 66586740
Tert-butyl 3-(3-((2-(4-(((6-(trifluoromethyl)pyridin-3-yl)methyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoate
CID 66586747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid (CID 56649420) is 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid is O=C(O)Cc1ccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is IZBSNWASEXYJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N4O4S/c42-41(43,44)32-9-5-6-28(21-32)25-46-39(51)31-16-17-45-37(23-31)35-24-33(48-18-2-1-3-19-48)12-15-36(35)47-40(52)30-8-4-7-29(20-30)26-53-34-13-10-27(11-14-34)22-38(49)50/h4-17,20-21,23-24H,1-3,18-19,22,25-26H2,(H,46,51)(H,47,52)(H,49,50).
What are the key properties of 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid?
2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 738.83 g/mol, XLogP of 8.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 56649420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).