N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C31H35F3N4O8S — CID 67330154

IUPACN-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(O)(C=Cc4ccncc4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N4O6S.C2HF3O2/c1-20-16-24(38-3)17-21(2)27(20)40(36,37)33(23-4-5-23)18-26-31-25(19-39-26)28(34)32-14-10-29(35,11-15-32)9-6-22-7-12-30-13-8-22;3-2(4,5)1(6)7/h6-9,12-13,16-17,19,23,35H,4-5,10-11,14-15,18H2,1-3H3;(H,6,7)
InChIKeyYHAMSRZRTXAOAG-UHFFFAOYSA-N
MW680.70 g/mol
LogP4.36
Rot. Bonds9

About N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67330154) has the molecular formula C31H35F3N4O8S and a molecular weight of 680.70 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67330154
Molecular FormulaC31H35F3N4O8S
Molecular Weight680.70 g/mol
Exact Mass680.21
IUPAC NameN-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(O)(C=Cc4ccncc4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N4O6S.C2HF3O2/c1-20-16-24(38-3)17-21(2)27(20)40(36,37)33(23-4-5-23)18-26-31-25(19-39-26)28(34)32-14-10-29(35,11-15-32)9-6-22-7-12-30-13-8-22;3-2(4,5)1(6)7/h6-9,12-13,16-17,19,23,35H,4-5,10-11,14-15,18H2,1-3H3;(H,6,7)
InChIKeyYHAMSRZRTXAOAG-UHFFFAOYSA-N
XLogP4.36
TPSA163.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67330154) is N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(O)(C=Cc4ccncc4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHAMSRZRTXAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S.C2HF3O2/c1-20-16-24(38-3)17-21(2)27(20)40(36,37)33(23-4-5-23)18-26-31-25(19-39-26)28(34)32-14-10-29(35,11-15-32)9-6-22-7-12-30-13-8-22;3-2(4,5)1(6)7/h6-9,12-13,16-17,19,23,35H,4-5,10-11,14-15,18H2,1-3H3;(H,6,7).
What are the key properties of N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 680.70 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67330154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).