N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide

C27H28F3N3O4S — CID 135136536

IUPACN-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C(F)(F)F)cnc3OC)C2)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-3-38(35,36)21-11-9-18(10-12-21)14-32-26(34)33-16-23(19-7-5-4-6-8-19)24(17-33)22-13-20(27(28,29)30)15-31-25(22)37-2/h4-13,15,23-24H,3,14,16-17H2,1-2H3,(H,32,34)
InChIKeyDNLUMKNBQQIOAZ-UHFFFAOYSA-N
MW547.60 g/mol
LogP5.00
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 135136536) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID135136536
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C(F)(F)F)cnc3OC)C2)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-3-38(35,36)21-11-9-18(10-12-21)14-32-26(34)33-16-23(19-7-5-4-6-8-19)24(17-33)22-13-20(27(28,29)30)15-31-25(22)37-2/h4-13,15,23-24H,3,14,16-17H2,1-2H3,(H,32,34)
InChIKeyDNLUMKNBQQIOAZ-UHFFFAOYSA-N
XLogP5.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide (CID 135136536) is N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C(F)(F)F)cnc3OC)C2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is DNLUMKNBQQIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-3-38(35,36)21-11-9-18(10-12-21)14-32-26(34)33-16-23(19-7-5-4-6-8-19)24(17-33)22-13-20(27(28,29)30)15-31-25(22)37-2/h4-13,15,23-24H,3,14,16-17H2,1-2H3,(H,32,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).