4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid

C51H59F3N6O6 — CID 87061070

IUPAC4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(C(=O)CCCC2CCN(C(=O)c3cccc(C(=O)Nc4ccc(N5CCCCC5)cc4-c4cc(C(=O)NCc5cccc(C(F)(F)F)c5)ccn4)c3)CC2)CC1
InChIInChI=1S/C51H59F3N6O6/c52-51(53,54)41-13-4-10-37(30-41)34-56-48(64)39-18-23-55-45(32-39)43-33-42(58-24-2-1-3-25-58)16-17-44(43)57-49(65)38-11-7-12-40(31-38)50(66)60-28-21-35(22-29-60)8-5-14-46(61)59-26-19-36(20-27-59)9-6-15-47(62)63/h4,7,10-13,16-18,23,30-33,35-36H,1-3,5-6,8-9,14-15,19-22,24-29,34H2,(H,56,64)(H,57,65)(H,62,63)
InChIKeyLJYMAYXEXFDVGN-UHFFFAOYSA-N
MW909.06 g/mol
LogP9.46
Rot. Bonds16

About 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid

4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid (PubChem CID 87061070) has the molecular formula C51H59F3N6O6 and a molecular weight of 909.06 g/mol. Its IUPAC name is 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid
PubChem CID87061070
Molecular FormulaC51H59F3N6O6
Molecular Weight909.06 g/mol
Exact Mass908.44
IUPAC Name4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(C(=O)CCCC2CCN(C(=O)c3cccc(C(=O)Nc4ccc(N5CCCCC5)cc4-c4cc(C(=O)NCc5cccc(C(F)(F)F)c5)ccn4)c3)CC2)CC1
InChIInChI=1S/C51H59F3N6O6/c52-51(53,54)41-13-4-10-37(30-41)34-56-48(64)39-18-23-55-45(32-39)43-33-42(58-24-2-1-3-25-58)16-17-44(43)57-49(65)38-11-7-12-40(31-38)50(66)60-28-21-35(22-29-60)8-5-14-46(61)59-26-19-36(20-27-59)9-6-15-47(62)63/h4,7,10-13,16-18,23,30-33,35-36H,1-3,5-6,8-9,14-15,19-22,24-29,34H2,(H,56,64)(H,57,65)(H,62,63)
InChIKeyLJYMAYXEXFDVGN-UHFFFAOYSA-N
XLogP9.46
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid (CID 87061070) is 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid is O=C(O)CCCC1CCN(C(=O)CCCC2CCN(C(=O)c3cccc(C(=O)Nc4ccc(N5CCCCC5)cc4-c4cc(C(=O)NCc5cccc(C(F)(F)F)c5)ccn4)c3)CC2)CC1.
What is the InChIKey of 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is LJYMAYXEXFDVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59F3N6O6/c52-51(53,54)41-13-4-10-37(30-41)34-56-48(64)39-18-23-55-45(32-39)43-33-42(58-24-2-1-3-25-58)16-17-44(43)57-49(65)38-11-7-12-40(31-38)50(66)60-28-21-35(22-29-60)8-5-14-46(61)59-26-19-36(20-27-59)9-6-15-47(62)63/h4,7,10-13,16-18,23,30-33,35-36H,1-3,5-6,8-9,14-15,19-22,24-29,34H2,(H,56,64)(H,57,65)(H,62,63).
What are the key properties of 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid?
4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 909.06 g/mol, XLogP of 9.46, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 87061070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).