4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C41H49Cl2F3N6O2 — CID 129185970

IUPAC4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCCC5(CCN(Cc6c(Cl)cccc6Cl)CC5)C4)ccc32)CCNCC1
InChIInChI=1S/C41H49Cl2F3N6O2/c42-35-4-1-5-36(43)34(35)26-50-22-15-39(16-23-50)12-2-20-51(28-39)25-29-6-11-37-32(24-29)33(30-7-9-31(10-8-30)54-41(44,45)46)27-52(37)21-3-17-49-38(53)40(47)13-18-48-19-14-40/h1,4-11,24,27,48H,2-3,12-23,25-26,28,47H2,(H,49,53)
InChIKeyMKISBFFXNNRIKK-UHFFFAOYSA-N
MW785.78 g/mol
LogP7.98
Rot. Bonds11

About 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185970) has the molecular formula C41H49Cl2F3N6O2 and a molecular weight of 785.78 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185970
Molecular FormulaC41H49Cl2F3N6O2
Molecular Weight785.78 g/mol
Exact Mass784.32
IUPAC Name4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCCC5(CCN(Cc6c(Cl)cccc6Cl)CC5)C4)ccc32)CCNCC1
InChIInChI=1S/C41H49Cl2F3N6O2/c42-35-4-1-5-36(43)34(35)26-50-22-15-39(16-23-50)12-2-20-51(28-39)25-29-6-11-37-32(24-29)33(30-7-9-31(10-8-30)54-41(44,45)46)27-52(37)21-3-17-49-38(53)40(47)13-18-48-19-14-40/h1,4-11,24,27,48H,2-3,12-23,25-26,28,47H2,(H,49,53)
InChIKeyMKISBFFXNNRIKK-UHFFFAOYSA-N
XLogP7.98
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.78
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-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-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185970) is 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-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-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCCC5(CCN(Cc6c(Cl)cccc6Cl)CC5)C4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is MKISBFFXNNRIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl2F3N6O2/c42-35-4-1-5-36(43)34(35)26-50-22-15-39(16-23-50)12-2-20-51(28-39)25-29-6-11-37-32(24-29)33(30-7-9-31(10-8-30)54-41(44,45)46)27-52(37)21-3-17-49-38(53)40(47)13-18-48-19-14-40/h1,4-11,24,27,48H,2-3,12-23,25-26,28,47H2,(H,49,53).
What are the key properties of 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 785.78 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-[[9-[(2,6-dichlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).