4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide

C27H36F3N3O7S — CID 59272074

IUPAC4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC
InChIInChI=1S/C27H36F3N3O7S/c1-18(2)33(26(34)19-6-11-24(38-4)25(14-19)39-13-5-12-37-3)17-20-15-31-16-23(20)32-41(35,36)22-9-7-21(8-10-22)40-27(28,29)30/h6-11,14,18,20,23,31-32H,5,12-13,15-17H2,1-4H3/t20-,23+/m0/s1
InChIKeyWJVIXGMRBQLYFG-NZQKXSOJSA-N
MW603.66 g/mol
LogP3.43
Rot. Bonds14

About 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide

4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 59272074) has the molecular formula C27H36F3N3O7S and a molecular weight of 603.66 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide
PubChem CID59272074
Molecular FormulaC27H36F3N3O7S
Molecular Weight603.66 g/mol
Exact Mass603.22
IUPAC Name4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC
InChIInChI=1S/C27H36F3N3O7S/c1-18(2)33(26(34)19-6-11-24(38-4)25(14-19)39-13-5-12-37-3)17-20-15-31-16-23(20)32-41(35,36)22-9-7-21(8-10-22)40-27(28,29)30/h6-11,14,18,20,23,31-32H,5,12-13,15-17H2,1-4H3/t20-,23+/m0/s1
InChIKeyWJVIXGMRBQLYFG-NZQKXSOJSA-N
XLogP3.43
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide (CID 59272074) is 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC.
What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is WJVIXGMRBQLYFG-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H36F3N3O7S/c1-18(2)33(26(34)19-6-11-24(38-4)25(14-19)39-13-5-12-37-3)17-20-15-31-16-23(20)32-41(35,36)22-9-7-21(8-10-22)40-27(28,29)30/h6-11,14,18,20,23,31-32H,5,12-13,15-17H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide?
4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 603.66 g/mol, XLogP of 3.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S,4S)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 59272074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).