N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C28H30F4N4O3S — CID 1028889

IUPACN-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C28H30F4N4O3S/c29-23-8-6-21(7-9-23)18-36(19-25-5-2-16-40-25)26(37)20-35(11-10-34-12-14-39-15-13-34)27(38)33-24-4-1-3-22(17-24)28(30,31)32/h1-9,16-17H,10-15,18-20H2,(H,33,38)
InChIKeyXZLIRSHWWSYYAQ-UHFFFAOYSA-N
MW578.63 g/mol
LogP5.30
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1028889) has the molecular formula C28H30F4N4O3S and a molecular weight of 578.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1028889
Molecular FormulaC28H30F4N4O3S
Molecular Weight578.63 g/mol
Exact Mass578.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C28H30F4N4O3S/c29-23-8-6-21(7-9-23)18-36(19-25-5-2-16-40-25)26(37)20-35(11-10-34-12-14-39-15-13-34)27(38)33-24-4-1-3-22(17-24)28(30,31)32/h1-9,16-17H,10-15,18-20H2,(H,33,38)
InChIKeyXZLIRSHWWSYYAQ-UHFFFAOYSA-N
XLogP5.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-(m-tolyl)urea
CID 9550855
N-{1-[4-(4-Fluorophenyl)piperazin-1-YL]-1-(thiophen-2-YL)propan-2-YL}-2-(morpholin-4-YL)-2-oxoacetamide
CID 20866459
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 45891386
3-(4-Ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)urea
CID 4247296
N-{1-[4-(2-Fluorophenyl)piperazin-1-YL]-1-(thiophen-2-YL)propan-2-YL}-2-(morpholin-4-YL)-2-oxoacetamide
CID 20866436
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 25473024
N-(2-amino-5-thiophen-2-ylphenyl)morpholine-4-carboxamide
CID 71465855
N1-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)-N2-(3-(trifluoromethyl)phenyl)oxalamide
CID 16932325
N1-(3-fluoro-4-methylphenyl)-N2-(2-morpholino-2-(thiophen-3-yl)ethyl)oxalamide
CID 16932473
N1-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-N2-(3-(trifluoromethyl)phenyl)oxalamide
CID 16932705
N1-(2,4-difluorophenyl)-N2-(2-morpholino-2-(thiophen-2-yl)ethyl)oxalamide
CID 18589173
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 24237386

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1028889) is N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CCN1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XZLIRSHWWSYYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O3S/c29-23-8-6-21(7-9-23)18-36(19-25-5-2-16-40-25)26(37)20-35(11-10-34-12-14-39-15-13-34)27(38)33-24-4-1-3-22(17-24)28(30,31)32/h1-9,16-17H,10-15,18-20H2,(H,33,38).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 578.63 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1028889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).