2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide

C20H21F4N3O2 — CID 86971920

IUPAC2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide
SMILESCCCNC(=O)Nc1ccc(CC(=O)NC(c2ccc(F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C20H21F4N3O2/c1-2-11-25-19(29)26-16-9-3-13(4-10-16)12-17(28)27-18(20(22,23)24)14-5-7-15(21)8-6-14/h3-10,18H,2,11-12H2,1H3,(H,27,28)(H2,25,26,29)
InChIKeyMRWGKBZVCYQDGD-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.32
Rot. Bonds7

About 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide

2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 86971920) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide
PubChem CID86971920
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide
SMILESCCCNC(=O)Nc1ccc(CC(=O)NC(c2ccc(F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C20H21F4N3O2/c1-2-11-25-19(29)26-16-9-3-13(4-10-16)12-17(28)27-18(20(22,23)24)14-5-7-15(21)8-6-14/h3-10,18H,2,11-12H2,1H3,(H,27,28)(H2,25,26,29)
InChIKeyMRWGKBZVCYQDGD-UHFFFAOYSA-N
XLogP4.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-[[2-[4-(propylcarbamoylamino)phenyl]acetyl]amino]propanamide
CID 86880287
N-[(4-methoxyphenyl)-phenylmethyl]-2-[4-(propylcarbamoylamino)phenyl]acetamide
CID 86878568
N-propan-2-yl-2-[4-(3,3,3-trifluoropropylcarbamoylamino)phenyl]acetamide
CID 71992715
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]propanamide
CID 156825130
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
N-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 56966632
1-(4-ethylphenyl)-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970481
N-[4-(1-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 16790462
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
1-(4-heptylphenyl)-3-propylurea
CID 142021842
2-(4-fluorophenyl)-N-[5-(propylamino)-2-pyridinyl]acetamide
CID 113023449
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(4-fluorophenyl)urea
CID 46486374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide (CID 86971920) is 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide is CCCNC(=O)Nc1ccc(CC(=O)NC(c2ccc(F)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is MRWGKBZVCYQDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-2-11-25-19(29)26-16-9-3-13(4-10-16)12-17(28)27-18(20(22,23)24)14-5-7-15(21)8-6-14/h3-10,18H,2,11-12H2,1H3,(H,27,28)(H2,25,26,29).
What are the key properties of 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide?
2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 411.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propylcarbamoylamino)phenyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 86971920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).