N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide

C30H34FN3O2 — CID 4283907

IUPACN-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C30H34FN3O2/c1-33(2)27-17-15-26(16-18-27)32-29(36)30(19-7-4-8-20-30)34(22-24-11-13-25(31)14-12-24)28(35)21-23-9-5-3-6-10-23/h3,5-6,9-18H,4,7-8,19-22H2,1-2H3,(H,32,36)
InChIKeyAAYXBBFXEKNTRV-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.80
Rot. Bonds8

About N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide

N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 4283907) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide
PubChem CID4283907
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC NameN-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C30H34FN3O2/c1-33(2)27-17-15-26(16-18-27)32-29(36)30(19-7-4-8-20-30)34(22-24-11-13-25(31)14-12-24)28(35)21-23-9-5-3-6-10-23/h3,5-6,9-18H,4,7-8,19-22H2,1-2H3,(H,32,36)
InChIKeyAAYXBBFXEKNTRV-UHFFFAOYSA-N
XLogP5.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 43821471
1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 3483081
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43821016
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 4101382
1-[(2-acetamidoacetyl)-benzylamino]-N-(4-bromophenyl)cyclohexane-1-carboxamide
CID 35215813
1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
CID 43820310
1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43820337
N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821033
(2S)-N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-methoxyphenyl)acetamide
CID 2716521
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
CID 43820858

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide (CID 4283907) is N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide is CN(C)c1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cc3ccccc3)CCCCC2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide?
The InChIKey is AAYXBBFXEKNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-33(2)27-17-15-26(16-18-27)32-29(36)30(19-7-4-8-20-30)34(22-24-11-13-25(31)14-12-24)28(35)21-23-9-5-3-6-10-23/h3,5-6,9-18H,4,7-8,19-22H2,1-2H3,(H,32,36).
What are the key properties of N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide?
N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 4283907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).