N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide

C31H35F2N3O — CID 11720302

IUPACN-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C31H35F2N3O/c32-28-4-3-5-29(30(28)33)36-20-18-35(19-21-36)17-2-1-16-34-31(37)27-22-25-11-10-23-6-8-24(9-7-23)12-14-26(27)15-13-25/h3-9,13,15,22H,1-2,10-12,14,16-21H2,(H,34,37)
InChIKeyDHFUVVTYPXJZAP-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.18
Rot. Bonds7

About N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide

N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide (PubChem CID 11720302) has the molecular formula C31H35F2N3O and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
PubChem CID11720302
Molecular FormulaC31H35F2N3O
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC NameN-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C31H35F2N3O/c32-28-4-3-5-29(30(28)33)36-20-18-35(19-21-36)17-2-1-16-34-31(37)27-22-25-11-10-23-6-8-24(9-7-23)12-14-26(27)15-13-25/h3-9,13,15,22H,1-2,10-12,14,16-21H2,(H,34,37)
InChIKeyDHFUVVTYPXJZAP-UHFFFAOYSA-N
XLogP5.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
The IUPAC name of N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide (CID 11720302) is N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide is O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
The InChIKey is DHFUVVTYPXJZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O/c32-28-4-3-5-29(30(28)33)36-20-18-35(19-21-36)17-2-1-16-34-31(37)27-22-25-11-10-23-6-8-24(9-7-23)12-14-26(27)15-13-25/h3-9,13,15,22H,1-2,10-12,14,16-21H2,(H,34,37).
What are the key properties of N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide?
N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-difluorophenyl)piperazin-1-yl]butyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxamide is sourced from PubChem (CID 11720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).