N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide

C21H25F3N4O4S — CID 177185796

IUPACN-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1CCN(c2cc(N=S(C)(C)=O)cc(Oc3ccc(C(F)(F)F)nc3)c2)C1
InChIInChI=1S/C21H25F3N4O4S/c1-31-13-20(29)26-14-6-7-28(12-14)16-8-15(27-33(2,3)30)9-18(10-16)32-17-4-5-19(25-11-17)21(22,23)24/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,26,29)/t14-/m0/s1
InChIKeyMKHRXRVBKUGOHS-AWEZNQCLSA-N
MW486.52 g/mol
LogP3.59
Rot. Bonds7

About N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 177185796) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID177185796
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC NameN-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1CCN(c2cc(N=S(C)(C)=O)cc(Oc3ccc(C(F)(F)F)nc3)c2)C1
InChIInChI=1S/C21H25F3N4O4S/c1-31-13-20(29)26-14-6-7-28(12-14)16-8-15(27-33(2,3)30)9-18(10-16)32-17-4-5-19(25-11-17)21(22,23)24/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,26,29)/t14-/m0/s1
InChIKeyMKHRXRVBKUGOHS-AWEZNQCLSA-N
XLogP3.59
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide (CID 177185796) is N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1CCN(c2cc(N=S(C)(C)=O)cc(Oc3ccc(C(F)(F)F)nc3)c2)C1.
What is the InChIKey of N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is MKHRXRVBKUGOHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c1-31-13-20(29)26-14-6-7-28(12-14)16-8-15(27-33(2,3)30)9-18(10-16)32-17-4-5-19(25-11-17)21(22,23)24/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,26,29)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 486.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 177185796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).