(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

C28H27F6N3O2 — CID 24988963

IUPAC(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCCc1cccc([C@@H]2C[C@H](NC(C)(C)c3ccc(C(F)(F)F)nc3)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F6N3O2/c1-4-17-6-5-7-18(14-17)23-15-22(36-26(2,3)19-8-13-24(35-16-19)27(29,30)31)25(38)37(23)20-9-11-21(12-10-20)39-28(32,33)34/h5-14,16,22-23,36H,4,15H2,1-3H3/t22-,23-/m0/s1
InChIKeyUMBYUHMHCKQVAZ-GOTSBHOMSA-N
MW551.53 g/mol
LogP6.93
Rot. Bonds7

About (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 24988963) has the molecular formula C28H27F6N3O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
PubChem CID24988963
Molecular FormulaC28H27F6N3O2
Molecular Weight551.53 g/mol
Exact Mass551.20
IUPAC Name(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCCc1cccc([C@@H]2C[C@H](NC(C)(C)c3ccc(C(F)(F)F)nc3)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F6N3O2/c1-4-17-6-5-7-18(14-17)23-15-22(36-26(2,3)19-8-13-24(35-16-19)27(29,30)31)25(38)37(23)20-9-11-21(12-10-20)39-28(32,33)34/h5-14,16,22-23,36H,4,15H2,1-3H3/t22-,23-/m0/s1
InChIKeyUMBYUHMHCKQVAZ-GOTSBHOMSA-N
XLogP6.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 24988963) is (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is CCc1cccc([C@@H]2C[C@H](NC(C)(C)c3ccc(C(F)(F)F)nc3)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The InChIKey is UMBYUHMHCKQVAZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H27F6N3O2/c1-4-17-6-5-7-18(14-17)23-15-22(36-26(2,3)19-8-13-24(35-16-19)27(29,30)31)25(38)37(23)20-9-11-21(12-10-20)39-28(32,33)34/h5-14,16,22-23,36H,4,15H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
(3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 551.53 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(3-ethylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 24988963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).