N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C30H34F3N3O4 — CID 11649751

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C30H34F3N3O4/c1-39-24-12-10-23(11-13-24)34-16-17-35-28(37)25(18-20-6-3-2-4-7-20)36-29(38)27-15-14-26(40-27)21-8-5-9-22(19-21)30(31,32)33/h5,8-15,19-20,25,34H,2-4,6-7,16-18H2,1H3,(H,35,37)(H,36,38)/t25-/m0/s1
InChIKeyNZOFHAVIEGVENV-VWLOTQADSA-N
MW557.61 g/mol
LogP6.27
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 11649751) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID11649751
Molecular FormulaC30H34F3N3O4
Molecular Weight557.61 g/mol
Exact Mass557.25
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C30H34F3N3O4/c1-39-24-12-10-23(11-13-24)34-16-17-35-28(37)25(18-20-6-3-2-4-7-20)36-29(38)27-15-14-26(40-27)21-8-5-9-22(19-21)30(31,32)33/h5,8-15,19-20,25,34H,2-4,6-7,16-18H2,1H3,(H,35,37)(H,36,38)/t25-/m0/s1
InChIKeyNZOFHAVIEGVENV-VWLOTQADSA-N
XLogP6.27
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 11649751) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is NZOFHAVIEGVENV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34F3N3O4/c1-39-24-12-10-23(11-13-24)34-16-17-35-28(37)25(18-20-6-3-2-4-7-20)36-29(38)27-15-14-26(40-27)21-8-5-9-22(19-21)30(31,32)33/h5,8-15,19-20,25,34H,2-4,6-7,16-18H2,1H3,(H,35,37)(H,36,38)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 11649751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).