1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide

C19H22F3N3O4S — CID 46409954

IUPAC1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O4S/c1-24-13-16(30(27,28)25-9-3-2-4-10-25)11-17(24)18(26)23-12-14-5-7-15(8-6-14)29-19(20,21)22/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,23,26)
InChIKeyNFPRGRNRJXIYME-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.03
Rot. Bonds6

About 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide

1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 46409954) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
PubChem CID46409954
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O4S/c1-24-13-16(30(27,28)25-9-3-2-4-10-25)11-17(24)18(26)23-12-14-5-7-15(8-6-14)29-19(20,21)22/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,23,26)
InChIKeyNFPRGRNRJXIYME-UHFFFAOYSA-N
XLogP3.03
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
1-methyl-4-piperidin-1-ylsulfonyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrole-2-carboxamide
CID 46468442
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55742784
N-[(2-chlorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087222
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
1-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 37311695
N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55632423
N-(2-ethoxyethyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 87020144
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide (CID 46409954) is 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is NFPRGRNRJXIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-24-13-16(30(27,28)25-9-3-2-4-10-25)11-17(24)18(26)23-12-14-5-7-15(8-6-14)29-19(20,21)22/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,23,26).
What are the key properties of 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 46409954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).