benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

C43H40F2N6O2 — CID 160807430

IUPACbenzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
SMILESCNCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1.O=C(NCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O2.C18H18FN3/c26-23-12-10-21(11-13-23)24(16-27-25(30)31-17-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22-14-28-29-15-22;1-20-12-18(15-6-8-17(19)9-7-15)14-4-2-13(3-5-14)16-10-21-22-11-16/h1-15,24H,16-17H2,(H,27,30)(H,28,29);2-11,18,20H,12H2,1H3,(H,21,22)
InChIKeySDWJRZKNZDBEBA-UHFFFAOYSA-N
MW710.83 g/mol
LogP8.84
Rot. Bonds12

About benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine (PubChem CID 160807430) has the molecular formula C43H40F2N6O2 and a molecular weight of 710.83 g/mol. Its IUPAC name is benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Namebenzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
PubChem CID160807430
Molecular FormulaC43H40F2N6O2
Molecular Weight710.83 g/mol
Exact Mass710.32
IUPAC Namebenzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
SMILESCNCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1.O=C(NCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O2.C18H18FN3/c26-23-12-10-21(11-13-23)24(16-27-25(30)31-17-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22-14-28-29-15-22;1-20-12-18(15-6-8-17(19)9-7-15)14-4-2-13(3-5-14)16-10-21-22-11-16/h1-15,24H,16-17H2,(H,27,30)(H,28,29);2-11,18,20H,12H2,1H3,(H,21,22)
InChIKeySDWJRZKNZDBEBA-UHFFFAOYSA-N
XLogP8.84
TPSA107.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate
CID 160529948
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
2-(ethylamino)-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425585
benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076572
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
3-amino-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 156562793
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562142
benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
CID 102285138

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine?
The IUPAC name of benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine (CID 160807430) is benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine.
What is the SMILES notation for benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine?
The canonical SMILES for benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine is CNCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1.O=C(NCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine?
The InChIKey is SDWJRZKNZDBEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2.C18H18FN3/c26-23-12-10-21(11-13-23)24(16-27-25(30)31-17-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22-14-28-29-15-22;1-20-12-18(15-6-8-17(19)9-7-15)14-4-2-13(3-5-14)16-10-21-22-11-16/h1-15,24H,16-17H2,(H,27,30)(H,28,29);2-11,18,20H,12H2,1H3,(H,21,22).
What are the key properties of benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine?
benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine has a molecular weight of 710.83 g/mol, XLogP of 8.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate;2-(4-fluorophenyl)-N-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine is sourced from PubChem (CID 160807430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).