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

C37H42F3N7O2 — CID 129185749

IUPAC4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESN#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
InChIInChI=1S/C37H42F3N7O2/c38-37(39,40)49-31-9-7-28(8-10-31)33-26-47(17-3-14-44-35(48)36(42)12-15-43-16-13-36)34-11-6-27(22-32(33)34)24-45-18-20-46(21-19-45)25-30-5-2-1-4-29(30)23-41/h1-2,4-11,22,26,43H,3,12-21,24-25,42H2,(H,44,48)
InChIKeyKYPABVUKMNZVPG-UHFFFAOYSA-N
MW673.78 g/mol
LogP4.98
Rot. Bonds11

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

4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185749) has the molecular formula C37H42F3N7O2 and a molecular weight of 673.78 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185749
Molecular FormulaC37H42F3N7O2
Molecular Weight673.78 g/mol
Exact Mass673.34
IUPAC Name4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESN#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
InChIInChI=1S/C37H42F3N7O2/c38-37(39,40)49-31-9-7-28(8-10-31)33-26-47(17-3-14-44-35(48)36(42)12-15-43-16-13-36)34-11-6-27(22-32(33)34)24-45-18-20-46(21-19-45)25-30-5-2-1-4-29(30)23-41/h1-2,4-11,22,26,43H,3,12-21,24-25,42H2,(H,44,48)
InChIKeyKYPABVUKMNZVPG-UHFFFAOYSA-N
XLogP4.98
TPSA111.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.78
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185749) is 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1.
What is the InChIKey of 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is KYPABVUKMNZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N7O2/c38-37(39,40)49-31-9-7-28(8-10-31)33-26-47(17-3-14-44-35(48)36(42)12-15-43-16-13-36)34-11-6-27(22-32(33)34)24-45-18-20-46(21-19-45)25-30-5-2-1-4-29(30)23-41/h1-2,4-11,22,26,43H,3,12-21,24-25,42H2,(H,44,48).
What are the key properties of 4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 673.78 g/mol, XLogP of 4.98, 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-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).