benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

C25H26F6N4O6S — CID 117076572

IUPACbenzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCSc1cc(-c2cn[nH]c2)ccc1NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2S.2C2HF3O2/c1-25(2)10-11-28-20-12-17(18-13-22-23-14-18)8-9-19(20)24-21(26)27-15-16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,23)(H,24,26);2*(H,6,7)
InChIKeyIVBZTLJNBFANMF-UHFFFAOYSA-N
MW624.56 g/mol
LogP5.75
Rot. Bonds8

About benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076572) has the molecular formula C25H26F6N4O6S and a molecular weight of 624.56 g/mol. Its IUPAC name is benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebenzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076572
Molecular FormulaC25H26F6N4O6S
Molecular Weight624.56 g/mol
Exact Mass624.15
IUPAC Namebenzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCSc1cc(-c2cn[nH]c2)ccc1NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2S.2C2HF3O2/c1-25(2)10-11-28-20-12-17(18-13-22-23-14-18)8-9-19(20)24-21(26)27-15-16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,23)(H,24,26);2*(H,6,7)
InChIKeyIVBZTLJNBFANMF-UHFFFAOYSA-N
XLogP5.75
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562142
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
CID 68568081
(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68563412
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076892
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
1-(3-hydroxy-1-phenylpropyl)-3-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077222
(3R)-N-[2-[3-(dimethylamino)-3-oxopropyl]sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076535
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
(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564347
(3-methoxyphenyl)methyl N-[2-(1H-imidazol-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564263
2-phenylmethoxy-4-(1H-pyrazol-4-yl)benzamide
CID 68761090

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 117076572) is benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is CN(C)CCSc1cc(-c2cn[nH]c2)ccc1NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IVBZTLJNBFANMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.2C2HF3O2/c1-25(2)10-11-28-20-12-17(18-13-22-23-14-18)8-9-19(20)24-21(26)27-15-16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,23)(H,24,26);2*(H,6,7).
What are the key properties of benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 624.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).