N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H26F4N4O2 — CID 91668683

IUPACN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)(F)F)c3F)C2)cc1
InChIInChI=1S/C22H26F4N4O2/c1-14(28-15(2)31)16-4-6-17(7-5-16)32-18-9-11-30(12-18)19-8-10-27-21(20(19)23)29(3)13-22(24,25)26/h4-8,10,14,18H,9,11-13H2,1-3H3,(H,28,31)/t14-,18+/m0/s1
InChIKeyQZDGCVZNMIVJFW-KBXCAEBGSA-N
MW454.47 g/mol
LogP4.07
Rot. Bonds7

About N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668683) has the molecular formula C22H26F4N4O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668683
Molecular FormulaC22H26F4N4O2
Molecular Weight454.47 g/mol
Exact Mass454.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)(F)F)c3F)C2)cc1
InChIInChI=1S/C22H26F4N4O2/c1-14(28-15(2)31)16-4-6-17(7-5-16)32-18-9-11-30(12-18)19-8-10-27-21(20(19)23)29(3)13-22(24,25)26/h4-8,10,14,18H,9,11-13H2,1-3H3,(H,28,31)/t14-,18+/m0/s1
InChIKeyQZDGCVZNMIVJFW-KBXCAEBGSA-N
XLogP4.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668683) is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)(F)F)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is QZDGCVZNMIVJFW-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H26F4N4O2/c1-14(28-15(2)31)16-4-6-17(7-5-16)32-18-9-11-30(12-18)19-8-10-27-21(20(19)23)29(3)13-22(24,25)26/h4-8,10,14,18H,9,11-13H2,1-3H3,(H,28,31)/t14-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 454.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).