N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide

C20H17F3N4O3 — CID 141148209

IUPACN-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c[nH]1
InChIInChI=1S/C20H17F3N4O3/c1-12(28)25-18-10-14(11-24-18)13-2-4-15(5-3-13)26-19(29)27-16-6-8-17(9-7-16)30-20(21,22)23/h2-11,24H,1H3,(H,25,28)(H2,26,27,29)
InChIKeyNEVIMDRCWYNUQN-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.18
Rot. Bonds5

About N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide

N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide (PubChem CID 141148209) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
PubChem CID141148209
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c[nH]1
InChIInChI=1S/C20H17F3N4O3/c1-12(28)25-18-10-14(11-24-18)13-2-4-15(5-3-13)26-19(29)27-16-6-8-17(9-7-16)30-20(21,22)23/h2-11,24H,1H3,(H,25,28)(H2,26,27,29)
InChIKeyNEVIMDRCWYNUQN-UHFFFAOYSA-N
XLogP5.18
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 141154370
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
3-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091567
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide (CID 141148209) is N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide is CC(=O)Nc1cc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c[nH]1.
What is the InChIKey of N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
The InChIKey is NEVIMDRCWYNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(28)25-18-10-14(11-24-18)13-2-4-15(5-3-13)26-19(29)27-16-6-8-17(9-7-16)30-20(21,22)23/h2-11,24H,1H3,(H,25,28)(H2,26,27,29).
What are the key properties of N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide?
N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide has a molecular weight of 418.38 g/mol, XLogP of 5.18, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 141148209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).