4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

C27H25F6N3O2 — CID 98404773

IUPAC4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCN(CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25F6N3O2/c28-21-9-10-22(24(30)23(21)29)34-26(37)36-13-11-35(12-14-36)15-16-38-25(18-5-2-1-3-6-18)19-7-4-8-20(17-19)27(31,32)33/h1-10,17,25H,11-16H2,(H,34,37)/t25-/m0/s1
InChIKeyHZEGPLKKQDBNCX-VWLOTQADSA-N
MW537.50 g/mol
LogP6.08
Rot. Bonds7

About 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 98404773) has the molecular formula C27H25F6N3O2 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
PubChem CID98404773
Molecular FormulaC27H25F6N3O2
Molecular Weight537.50 g/mol
Exact Mass537.19
IUPAC Name4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCN(CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25F6N3O2/c28-21-9-10-22(24(30)23(21)29)34-26(37)36-13-11-35(12-14-36)15-16-38-25(18-5-2-1-3-6-18)19-7-4-8-20(17-19)27(31,32)33/h1-10,17,25H,11-16H2,(H,34,37)/t25-/m0/s1
InChIKeyHZEGPLKKQDBNCX-VWLOTQADSA-N
XLogP6.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (CID 98404773) is 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)c(F)c1F)N1CCN(CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is HZEGPLKKQDBNCX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25F6N3O2/c28-21-9-10-22(24(30)23(21)29)34-26(37)36-13-11-35(12-14-36)15-16-38-25(18-5-2-1-3-6-18)19-7-4-8-20(17-19)27(31,32)33/h1-10,17,25H,11-16H2,(H,34,37)/t25-/m0/s1.
What are the key properties of 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 98404773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).