4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide

C43H53F3N8O4 — CID 170070669

IUPAC4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide
SMILESCOc1nc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6)CC5)cc4)CC3)CC2)cc(CNC(C)CCC(=O)NC=O)c1C=O
InChIInChI=1S/C43H53F3N8O4/c1-30(3-10-41(57)49-29-56)48-26-35-23-40(50-42(58-2)38(35)28-55)54-21-19-51(20-22-54)27-31-11-15-52(16-12-31)36-7-4-32(5-8-36)33-13-17-53(18-14-33)37-9-6-34(25-47)39(24-37)43(44,45)46/h4-9,23-24,28-31,33,48H,3,10-22,26-27H2,1-2H3,(H,49,56,57)
InChIKeyYRVMNTMZAFVUQM-UHFFFAOYSA-N
MW802.94 g/mol
LogP5.75
Rot. Bonds15

About 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide

4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide (PubChem CID 170070669) has the molecular formula C43H53F3N8O4 and a molecular weight of 802.94 g/mol. Its IUPAC name is 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide.

Molecular Properties

Compound Name4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide
PubChem CID170070669
Molecular FormulaC43H53F3N8O4
Molecular Weight802.94 g/mol
Exact Mass802.41
IUPAC Name4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide
SMILESCOc1nc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6)CC5)cc4)CC3)CC2)cc(CNC(C)CCC(=O)NC=O)c1C=O
InChIInChI=1S/C43H53F3N8O4/c1-30(3-10-41(57)49-29-56)48-26-35-23-40(50-42(58-2)38(35)28-55)54-21-19-51(20-22-54)27-31-11-15-52(16-12-31)36-7-4-32(5-8-36)33-13-17-53(18-14-33)37-9-6-34(25-47)39(24-37)43(44,45)46/h4-9,23-24,28-31,33,48H,3,10-22,26-27H2,1-2H3,(H,49,56,57)
InChIKeyYRVMNTMZAFVUQM-UHFFFAOYSA-N
XLogP5.75
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide?
The IUPAC name of 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide (CID 170070669) is 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide.
What is the SMILES notation for 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide?
The canonical SMILES for 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide is COc1nc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6)CC5)cc4)CC3)CC2)cc(CNC(C)CCC(=O)NC=O)c1C=O.
What is the InChIKey of 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide?
The InChIKey is YRVMNTMZAFVUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N8O4/c1-30(3-10-41(57)49-29-56)48-26-35-23-40(50-42(58-2)38(35)28-55)54-21-19-51(20-22-54)27-31-11-15-52(16-12-31)36-7-4-32(5-8-36)33-13-17-53(18-14-33)37-9-6-34(25-47)39(24-37)43(44,45)46/h4-9,23-24,28-31,33,48H,3,10-22,26-27H2,1-2H3,(H,49,56,57).
What are the key properties of 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide?
4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide has a molecular weight of 802.94 g/mol, XLogP of 5.75, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide is sourced from PubChem (CID 170070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).