4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C29H37F3N6O2 — CID 129185706

IUPAC4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCNCC4)ccc32)CCNCC1
InChIInChI=1S/C29H37F3N6O2/c30-29(31,32)40-23-5-3-22(4-6-23)25-20-38(15-1-10-36-27(39)28(33)8-11-34-12-9-28)26-7-2-21(18-24(25)26)19-37-16-13-35-14-17-37/h2-7,18,20,34-35H,1,8-17,19,33H2,(H,36,39)
InChIKeyVVPJLDPOFUIASH-UHFFFAOYSA-N
MW558.65 g/mol
LogP3.20
Rot. Bonds9

About 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185706) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185706
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCNCC4)ccc32)CCNCC1
InChIInChI=1S/C29H37F3N6O2/c30-29(31,32)40-23-5-3-22(4-6-23)25-20-38(15-1-10-36-27(39)28(33)8-11-34-12-9-28)26-7-2-21(18-24(25)26)19-37-16-13-35-14-17-37/h2-7,18,20,34-35H,1,8-17,19,33H2,(H,36,39)
InChIKeyVVPJLDPOFUIASH-UHFFFAOYSA-N
XLogP3.20
TPSA96.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185706) is 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCNCC4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is VVPJLDPOFUIASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c30-29(31,32)40-23-5-3-22(4-6-23)25-20-38(15-1-10-36-27(39)28(33)8-11-34-12-9-28)26-7-2-21(18-24(25)26)19-37-16-13-35-14-17-37/h2-7,18,20,34-35H,1,8-17,19,33H2,(H,36,39).
What are the key properties of 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-(piperazin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).