N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide

C48H49F3N6O6 — CID 66587987

IUPACN-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1
InChIInChI=1S/C48H49F3N6O6/c49-48(50,51)37-10-5-7-33(28-37)31-54-45(59)36-15-17-52-43(29-36)41-30-38(56-19-2-1-3-20-56)13-14-42(41)55-46(60)35-9-4-8-34(27-35)32-57-21-16-39-40(11-6-12-44(39)57)47(61)53-18-23-62-25-26-63-24-22-58/h4-17,21,27-30,58H,1-3,18-20,22-26,31-32H2,(H,53,61)(H,54,59)(H,55,60)
InChIKeyVZTHFVDFKOOXEC-UHFFFAOYSA-N
MW862.95 g/mol
LogP7.70
Rot. Bonds18

About N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide

N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide (PubChem CID 66587987) has the molecular formula C48H49F3N6O6 and a molecular weight of 862.95 g/mol. Its IUPAC name is N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide
PubChem CID66587987
Molecular FormulaC48H49F3N6O6
Molecular Weight862.95 g/mol
Exact Mass862.37
IUPAC NameN-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1
InChIInChI=1S/C48H49F3N6O6/c49-48(50,51)37-10-5-7-33(28-37)31-54-45(59)36-15-17-52-43(29-36)41-30-38(56-19-2-1-3-20-56)13-14-42(41)55-46(60)35-9-4-8-34(27-35)32-57-21-16-39-40(11-6-12-44(39)57)47(61)53-18-23-62-25-26-63-24-22-58/h4-17,21,27-30,58H,1-3,18-20,22-26,31-32H2,(H,53,61)(H,54,59)(H,55,60)
InChIKeyVZTHFVDFKOOXEC-UHFFFAOYSA-N
XLogP7.70
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.95
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide?
The IUPAC name of N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide (CID 66587987) is N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide?
The canonical SMILES for N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.
What is the InChIKey of N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide?
The InChIKey is VZTHFVDFKOOXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3N6O6/c49-48(50,51)37-10-5-7-33(28-37)31-54-45(59)36-15-17-52-43(29-36)41-30-38(56-19-2-1-3-20-56)13-14-42(41)55-46(60)35-9-4-8-34(27-35)32-57-21-16-39-40(11-6-12-44(39)57)47(61)53-18-23-62-25-26-63-24-22-58/h4-17,21,27-30,58H,1-3,18-20,22-26,31-32H2,(H,53,61)(H,54,59)(H,55,60).
What are the key properties of N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide?
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide has a molecular weight of 862.95 g/mol, XLogP of 7.70, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide is sourced from PubChem (CID 66587987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).