1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide

C19H23F3N4O3 — CID 143112132

IUPAC1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)NCC
InChIInChI=1S/C19H23F3N4O3/c1-3-5-10-26-12-14(11-16(26)17(27)23-4-2)25-18(28)24-13-6-8-15(9-7-13)29-19(20,21)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyZMQJQLRRWSUHPO-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.58
Rot. Bonds8

About 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide

1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide (PubChem CID 143112132) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
PubChem CID143112132
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
SMILESCCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)NCC
InChIInChI=1S/C19H23F3N4O3/c1-3-5-10-26-12-14(11-16(26)17(27)23-4-2)25-18(28)24-13-6-8-15(9-7-13)29-19(20,21)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyZMQJQLRRWSUHPO-UHFFFAOYSA-N
XLogP4.58
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-butyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 15981069
1-butyl-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421833
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
[1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazol-2-yl] formate
CID 90816637
2-[(3,5-dibromophenyl)carbamoylamino]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 156854258
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122296700

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide?
The IUPAC name of 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide (CID 143112132) is 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide?
The canonical SMILES for 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide is CCCCn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)NCC.
What is the InChIKey of 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide?
The InChIKey is ZMQJQLRRWSUHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-3-5-10-26-12-14(11-16(26)17(27)23-4-2)25-18(28)24-13-6-8-15(9-7-13)29-19(20,21)22/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,27)(H2,24,25,28).
What are the key properties of 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide?
1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide is sourced from PubChem (CID 143112132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).