(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

C28H30F6N4O9 — CID 117076892

IUPAC(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O5.2C2HF3O2/c1-30-21-4-2-3-18(13-21)17-33-24(29)27-22-6-5-19(20-15-25-26-16-20)14-23(22)32-12-9-28-7-10-31-11-8-28;2*3-2(4,5)1(6)7/h2-6,13-16H,7-12,17H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)
InChIKeyVMKYTYXHHHTMCO-UHFFFAOYSA-N
MW680.56 g/mol
LogP4.81
Rot. Bonds9

About (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076892) has the molecular formula C28H30F6N4O9 and a molecular weight of 680.56 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076892
Molecular FormulaC28H30F6N4O9
Molecular Weight680.56 g/mol
Exact Mass680.19
IUPAC Name(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O5.2C2HF3O2/c1-30-21-4-2-3-18(13-21)17-33-24(29)27-22-6-5-19(20-15-25-26-16-20)14-23(22)32-12-9-28-7-10-31-11-8-28;2*3-2(4,5)1(6)7/h2-6,13-16H,7-12,17H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)
InChIKeyVMKYTYXHHHTMCO-UHFFFAOYSA-N
XLogP4.81
TPSA172.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.56
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68563412
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
1-[(3-fluorophenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117076875
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
CID 68568081
(3-methoxyphenyl)methyl N-[2-(1H-imidazol-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564263
1-[(3-methoxyphenyl)methyl]-3-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethoxy)phenyl]urea
CID 45380560
3-(2-hydroxyphenoxy)-N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 143821830
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564347
1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077211

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 117076892) is (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is COc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VMKYTYXHHHTMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5.2C2HF3O2/c1-30-21-4-2-3-18(13-21)17-33-24(29)27-22-6-5-19(20-15-25-26-16-20)14-23(22)32-12-9-28-7-10-31-11-8-28;2*3-2(4,5)1(6)7/h2-6,13-16H,7-12,17H2,1H3,(H,25,26)(H,27,29);2*(H,6,7).
What are the key properties of (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?
(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 680.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).