[4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate

C29H31F3N4O3 — CID 90467022

IUPAC[4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C29H31F3N4O3/c30-29(31,32)25-8-1-2-9-26(25)36-18-16-35(17-19-36)15-4-3-14-34-28(38)39-24-12-10-21(11-13-24)22-6-5-7-23(20-22)27(33)37/h1-2,5-13,20H,3-4,14-19H2,(H2,33,37)(H,34,38)
InChIKeyUQQGRIQPVHNBTP-UHFFFAOYSA-N
MW540.59 g/mol
LogP5.16
Rot. Bonds9

About [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate

[4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate (PubChem CID 90467022) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate
PubChem CID90467022
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Name[4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate
SMILESNC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C29H31F3N4O3/c30-29(31,32)25-8-1-2-9-26(25)36-18-16-35(17-19-36)15-4-3-14-34-28(38)39-24-12-10-21(11-13-24)22-6-5-7-23(20-22)27(33)37/h1-2,5-13,20H,3-4,14-19H2,(H2,33,37)(H,34,38)
InChIKeyUQQGRIQPVHNBTP-UHFFFAOYSA-N
XLogP5.16
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate?
The IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate (CID 90467022) is [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate is NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate?
The InChIKey is UQQGRIQPVHNBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c30-29(31,32)25-8-1-2-9-26(25)36-18-16-35(17-19-36)15-4-3-14-34-28(38)39-24-12-10-21(11-13-24)22-6-5-7-23(20-22)27(33)37/h1-2,5-13,20H,3-4,14-19H2,(H2,33,37)(H,34,38).
What are the key properties of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate?
[4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate has a molecular weight of 540.59 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90467022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).