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

C38H45F3N6O3 — CID 129200795

IUPAC4-amino-N-[3-[5-[[5-[(2-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C38H45F3N6O3/c1-49-35-6-3-2-5-28(35)22-47-24-29-20-30(47)23-46(29)21-26-7-12-34-32(19-26)33(27-8-10-31(11-9-27)50-38(39,40)41)25-45(34)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h2-3,5-12,19,25,29-30,43H,4,13-18,20-24,42H2,1H3,(H,44,48)
InChIKeyYQCMHVGAJIHBHV-UHFFFAOYSA-N
MW690.81 g/mol
LogP5.26
Rot. Bonds12

About 4-amino-N-[3-[5-[[5-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200795) has the molecular formula C38H45F3N6O3 and a molecular weight of 690.81 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129200795
Molecular FormulaC38H45F3N6O3
Molecular Weight690.81 g/mol
Exact Mass690.35
IUPAC Name4-amino-N-[3-[5-[[5-[(2-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C38H45F3N6O3/c1-49-35-6-3-2-5-28(35)22-47-24-29-20-30(47)23-46(29)21-26-7-12-34-32(19-26)33(27-8-10-31(11-9-27)50-38(39,40)41)25-45(34)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h2-3,5-12,19,25,29-30,43H,4,13-18,20-24,42H2,1H3,(H,44,48)
InChIKeyYQCMHVGAJIHBHV-UHFFFAOYSA-N
XLogP5.26
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 55.26
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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200795) is 4-amino-N-[3-[5-[[5-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is COc1ccccc1CN1CC2CC1CN2Cc1ccc2c(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-methoxyphenyl)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 YQCMHVGAJIHBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N6O3/c1-49-35-6-3-2-5-28(35)22-47-24-29-20-30(47)23-46(29)21-26-7-12-34-32(19-26)33(27-8-10-31(11-9-27)50-38(39,40)41)25-45(34)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h2-3,5-12,19,25,29-30,43H,4,13-18,20-24,42H2,1H3,(H,44,48).
What are the key properties of 4-amino-N-[3-[5-[[5-[(2-methoxyphenyl)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-methoxyphenyl)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 690.81 g/mol, XLogP of 5.26, 12 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-methoxyphenyl)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 129200795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).