N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide

C20H13ClF11N3O2 — CID 118669705

IUPACN-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCn1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C20H13ClF11N3O2/c1-35-7-10(17(22,23)20(30,31)32)12(18(24,25)26)13(35)15(37)33-8-2-3-11(21)9(6-8)14(36)34-16(4-5-16)19(27,28)29/h2-3,6-7H,4-5H2,1H3,(H,33,37)(H,34,36)
InChIKeyRMIXEJCJFZNZAZ-UHFFFAOYSA-N
MW571.77 g/mol
LogP6.43
Rot. Bonds5

About N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide

N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide (PubChem CID 118669705) has the molecular formula C20H13ClF11N3O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide
PubChem CID118669705
Molecular FormulaC20H13ClF11N3O2
Molecular Weight571.77 g/mol
Exact Mass571.05
IUPAC NameN-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCn1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C20H13ClF11N3O2/c1-35-7-10(17(22,23)20(30,31)32)12(18(24,25)26)13(35)15(37)33-8-2-3-11(21)9(6-8)14(36)34-16(4-5-16)19(27,28)29/h2-3,6-7H,4-5H2,1H3,(H,33,37)(H,34,36)
InChIKeyRMIXEJCJFZNZAZ-UHFFFAOYSA-N
XLogP6.43
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
4-chloro-N-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
CID 106211259
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 67379064
3-chloro-N-(2-chloro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]sulfanylpyrrole-2-carboxamide
CID 144898818
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2-methyl-6-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 58542536
N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
CID 130372110
5-chloro-2-hydrazinyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106218313
1-[(5-acetamido-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 119350557
3-chloro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoylamino]-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 162608482
3,6-dichloro-N-[1-(trifluoromethyl)cyclopropyl]pyridazine-4-carboxamide
CID 106211269
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide
CID 162570518

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide (CID 118669705) is N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide is Cn1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(=O)NC2(C(F)(F)F)CC2)c1.
What is the InChIKey of N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide?
The InChIKey is RMIXEJCJFZNZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF11N3O2/c1-35-7-10(17(22,23)20(30,31)32)12(18(24,25)26)13(35)15(37)33-8-2-3-11(21)9(6-8)14(36)34-16(4-5-16)19(27,28)29/h2-3,6-7H,4-5H2,1H3,(H,33,37)(H,34,36).
What are the key properties of N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide?
N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 118669705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).