N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid

C27H26F4N2O4 — CID 118304923

IUPACN-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)c(CN[C@@H]2C[C@H]2c2ccc(C(=O)NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O2.C2HF3O2/c1-30-21-11-12-23(26)20(13-21)16-27-24-14-22(24)18-7-9-19(10-8-18)25(29)28-15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-13,22,24,27H,14-16H2,1H3,(H,28,29);(H,6,7)/t22-,24+;/m0./s1
InChIKeyVCWDCBYEIAOSGP-ROOQTRKKSA-N
MW518.51 g/mol
LogP5.04
Rot. Bonds8

About N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid

N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118304923) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID118304923
Molecular FormulaC27H26F4N2O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC NameN-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)c(CN[C@@H]2C[C@H]2c2ccc(C(=O)NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O2.C2HF3O2/c1-30-21-11-12-23(26)20(13-21)16-27-24-14-22(24)18-7-9-19(10-8-18)25(29)28-15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-13,22,24,27H,14-16H2,1H3,(H,28,29);(H,6,7)/t22-,24+;/m0./s1
InChIKeyVCWDCBYEIAOSGP-ROOQTRKKSA-N
XLogP5.04
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118305002
N-benzyl-4-[2-(2-phenylethylamino)cyclopropyl]benzamide
CID 118304730
N-benzyl-4-[2-[(2-chloro-5-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 118305141
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 58035512
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide
CID 118304504
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304252
3,4-difluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 30491738
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid (CID 118304923) is N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(F)c(CN[C@@H]2C[C@H]2c2ccc(C(=O)NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VCWDCBYEIAOSGP-ROOQTRKKSA-N. The full InChI is InChI=1S/C25H25FN2O2.C2HF3O2/c1-30-21-11-12-23(26)20(13-21)16-27-24-14-22(24)18-7-9-19(10-8-18)25(29)28-15-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-13,22,24,27H,14-16H2,1H3,(H,28,29);(H,6,7)/t22-,24+;/m0./s1.
What are the key properties of N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118304923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).