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

C47H41BrF2N4O4 — CID 160529948

IUPACbenzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate
SMILESO=C(NCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.O=C(NCC(c1ccc(F)cc1)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O2.C22H19BrFNO2/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;23-19-10-6-17(7-11-19)21(18-8-12-20(24)13-9-18)14-25-22(26)27-15-16-4-2-1-3-5-16/h1-15,24H,16-17H2,(H,27,30)(H,28,29);1-13,21H,14-15H2,(H,25,26)
InChIKeyQVKHOCPFGZNIQE-UHFFFAOYSA-N
MW843.77 g/mol
LogP10.92
Rot. Bonds13

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

benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate (PubChem CID 160529948) has the molecular formula C47H41BrF2N4O4 and a molecular weight of 843.77 g/mol. Its IUPAC name is benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate
PubChem CID160529948
Molecular FormulaC47H41BrF2N4O4
Molecular Weight843.77 g/mol
Exact Mass842.23
IUPAC Namebenzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate
SMILESO=C(NCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.O=C(NCC(c1ccc(F)cc1)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C25H22FN3O2.C22H19BrFNO2/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;23-19-10-6-17(7-11-19)21(18-8-12-20(24)13-9-18)14-25-22(26)27-15-16-4-2-1-3-5-16/h1-15,24H,16-17H2,(H,27,30)(H,28,29);1-13,21H,14-15H2,(H,25,26)
InChIKeyQVKHOCPFGZNIQE-UHFFFAOYSA-N
XLogP10.92
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.77
LogP ≤ 510.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
3-amino-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 156562793
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076572
2-phenylmethoxy-4-(1H-pyrazol-4-yl)benzamide
CID 68761090
2-(ethylamino)-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425585
benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 101435256
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate?
The IUPAC name of 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) is benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate is O=C(NCC(c1ccc(F)cc1)c1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1.O=C(NCC(c1ccc(F)cc1)c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate?
The InChIKey is QVKHOCPFGZNIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2.C22H19BrFNO2/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;23-19-10-6-17(7-11-19)21(18-8-12-20(24)13-9-18)14-25-22(26)27-15-16-4-2-1-3-5-16/h1-15,24H,16-17H2,(H,27,30)(H,28,29);1-13,21H,14-15H2,(H,25,26).
What are the key properties of benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate?
benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate has a molecular weight of 843.77 g/mol, XLogP of 10.92, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-bromophenyl)-2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 160529948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).