2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C23H29F3N4O4S — CID 71538238

IUPAC2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O
InChIInChI=1S/C23H29F3N4O4S/c1-15(16-6-7-17(19(12-16)34-2)14-28-35(3,32)33)22(31)27-13-18-8-9-20(23(24,25)26)29-21(18)30-10-4-5-11-30/h6-9,12,15,28H,4-5,10-11,13-14H2,1-3H3,(H,27,31)
InChIKeyAEEGOXCOIBDXNR-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.18
Rot. Bonds9

About 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 71538238) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID71538238
Molecular FormulaC23H29F3N4O4S
Molecular Weight514.57 g/mol
Exact Mass514.19
IUPAC Name2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O
InChIInChI=1S/C23H29F3N4O4S/c1-15(16-6-7-17(19(12-16)34-2)14-28-35(3,32)33)22(31)27-13-18-8-9-20(23(24,25)26)29-21(18)30-10-4-5-11-30/h6-9,12,15,28H,4-5,10-11,13-14H2,1-3H3,(H,27,31)
InChIKeyAEEGOXCOIBDXNR-UHFFFAOYSA-N
XLogP3.18
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 71538238) is 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O.
What is the InChIKey of 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is AEEGOXCOIBDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-15(16-6-7-17(19(12-16)34-2)14-28-35(3,32)33)22(31)27-13-18-8-9-20(23(24,25)26)29-21(18)30-10-4-5-11-30/h6-9,12,15,28H,4-5,10-11,13-14H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 514.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-N-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 71538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).