4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide

C34H43F3N4O6S — CID 87358381

IUPAC4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N3CCCC(c4ccc(CN5CCCC5)cc4)C3)co2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C32H41N3O5S.C2H2F3NO/c1-23-16-29(39-4)17-24(2)31(23)41(37,38)33(3)21-30-18-28(22-40-30)32(36)35-15-7-8-27(20-35)26-11-9-25(10-12-26)19-34-13-5-6-14-34;3-2(4,5)1(6)7/h9-12,16-18,22,27H,5-8,13-15,19-21H2,1-4H3;(H2,6,7)
InChIKeyFQNVEWONTCWLAT-UHFFFAOYSA-N
MW692.80 g/mol
LogP5.38
Rot. Bonds9

About 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide

4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide (PubChem CID 87358381) has the molecular formula C34H43F3N4O6S and a molecular weight of 692.80 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
PubChem CID87358381
Molecular FormulaC34H43F3N4O6S
Molecular Weight692.80 g/mol
Exact Mass692.29
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N3CCCC(c4ccc(CN5CCCC5)cc4)C3)co2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C32H41N3O5S.C2H2F3NO/c1-23-16-29(39-4)17-24(2)31(23)41(37,38)33(3)21-30-18-28(22-40-30)32(36)35-15-7-8-27(20-35)26-11-9-25(10-12-26)19-34-13-5-6-14-34;3-2(4,5)1(6)7/h9-12,16-18,22,27H,5-8,13-15,19-21H2,1-4H3;(H2,6,7)
InChIKeyFQNVEWONTCWLAT-UHFFFAOYSA-N
XLogP5.38
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide (CID 87358381) is 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N3CCCC(c4ccc(CN5CCCC5)cc4)C3)co2)c(C)c1.NC(=O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
The InChIKey is FQNVEWONTCWLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S.C2H2F3NO/c1-23-16-29(39-4)17-24(2)31(23)41(37,38)33(3)21-30-18-28(22-40-30)32(36)35-15-7-8-27(20-35)26-11-9-25(10-12-26)19-34-13-5-6-14-34;3-2(4,5)1(6)7/h9-12,16-18,22,27H,5-8,13-15,19-21H2,1-4H3;(H2,6,7).
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide has a molecular weight of 692.80 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 87358381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).