4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C38H42F3N7O2 — CID 129200793

IUPAC4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESN#Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C38H42F3N7O2/c39-38(40,41)50-32-9-7-27(8-10-32)34-25-46(17-3-14-45-36(49)37(43)12-15-44-16-13-37)35-11-6-26(18-33(34)35)21-47-23-31-19-30(47)24-48(31)22-29-5-2-1-4-28(29)20-42/h1-2,4-11,18,25,30-31,44H,3,12-17,19,21-24,43H2,(H,45,49)
InChIKeyQXPYFQPQWAAEMP-UHFFFAOYSA-N
MW685.79 g/mol
LogP5.12
Rot. Bonds11

About 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200793) has the molecular formula C38H42F3N7O2 and a molecular weight of 685.79 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129200793
Molecular FormulaC38H42F3N7O2
Molecular Weight685.79 g/mol
Exact Mass685.34
IUPAC Name4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESN#Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C38H42F3N7O2/c39-38(40,41)50-32-9-7-27(8-10-32)34-25-46(17-3-14-45-36(49)37(43)12-15-44-16-13-37)35-11-6-26(18-33(34)35)21-47-23-31-19-30(47)24-48(31)22-29-5-2-1-4-28(29)20-42/h1-2,4-11,18,25,30-31,44H,3,12-17,19,21-24,43H2,(H,45,49)
InChIKeyQXPYFQPQWAAEMP-UHFFFAOYSA-N
XLogP5.12
TPSA111.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200793) is 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is N#Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is QXPYFQPQWAAEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N7O2/c39-38(40,41)50-32-9-7-27(8-10-32)34-25-46(17-3-14-45-36(49)37(43)12-15-44-16-13-37)35-11-6-26(18-33(34)35)21-47-23-31-19-30(47)24-48(31)22-29-5-2-1-4-28(29)20-42/h1-2,4-11,18,25,30-31,44H,3,12-17,19,21-24,43H2,(H,45,49).
What are the key properties of 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 685.79 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-[[5-[(2-cyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129200793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).