1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C14H21F3N4O3S — CID 120715115

IUPAC1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCNC1CCCN(S(=O)(=O)c2cc(C(=O)NCC(F)(F)F)n(C)c2)C1
InChIInChI=1S/C14H21F3N4O3S/c1-18-10-4-3-5-21(7-10)25(23,24)11-6-12(20(2)8-11)13(22)19-9-14(15,16)17/h6,8,10,18H,3-5,7,9H2,1-2H3,(H,19,22)
InChIKeySSABCWNOMKLDLR-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.69
Rot. Bonds5

About 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 120715115) has the molecular formula C14H21F3N4O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID120715115
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCNC1CCCN(S(=O)(=O)c2cc(C(=O)NCC(F)(F)F)n(C)c2)C1
InChIInChI=1S/C14H21F3N4O3S/c1-18-10-4-3-5-21(7-10)25(23,24)11-6-12(20(2)8-11)13(22)19-9-14(15,16)17/h6,8,10,18H,3-5,7,9H2,1-2H3,(H,19,22)
InChIKeySSABCWNOMKLDLR-UHFFFAOYSA-N
XLogP0.69
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-aminopiperidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 43605489
1-methyl-N-[2-(methylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 120827627
1-[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylpiperidine-3-carboxamide
CID 56808378
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
1-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)pyrrole-2-carboxamide
CID 119535688
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 95074371
1-methyl-4-piperidin-1-ylsulfonyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119510648
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119984592
1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 46409954
N-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714757

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 120715115) is 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is CNC1CCCN(S(=O)(=O)c2cc(C(=O)NCC(F)(F)F)n(C)c2)C1.
What is the InChIKey of 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is SSABCWNOMKLDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S/c1-18-10-4-3-5-21(7-10)25(23,24)11-6-12(20(2)8-11)13(22)19-9-14(15,16)17/h6,8,10,18H,3-5,7,9H2,1-2H3,(H,19,22).
What are the key properties of 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(methylamino)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 120715115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).