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

C27H25F6N3O2 — CID 24987122

IUPAC(3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCc1cccc([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/C27H25F6N3O2/c1-16-5-4-6-17(13-16)22-14-21(35-25(2,3)18-7-12-23(34-15-18)26(28,29)30)24(37)36(22)19-8-10-20(11-9-19)38-27(31,32)33/h4-13,15,21-22,35H,14H2,1-3H3/t21-,22-/m0/s1
InChIKeyQVPZFYVNOPYRDE-VXKWHMMOSA-N
MW537.50 g/mol
LogP6.68
Rot. Bonds6

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

(3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 24987122) has the molecular formula C27H25F6N3O2 and a molecular weight of 537.50 g/mol. Its IUPAC name is (3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
PubChem CID24987122
Molecular FormulaC27H25F6N3O2
Molecular Weight537.50 g/mol
Exact Mass537.19
IUPAC Name(3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
SMILESCc1cccc([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/C27H25F6N3O2/c1-16-5-4-6-17(13-16)22-14-21(35-25(2,3)18-7-12-23(34-15-18)26(28,29)30)24(37)36(22)19-8-10-20(11-9-19)38-27(31,32)33/h4-13,15,21-22,35H,14H2,1-3H3/t21-,22-/m0/s1
InChIKeyQVPZFYVNOPYRDE-VXKWHMMOSA-N
XLogP6.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.68
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-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 24987122) is (3S,5S)-5-(3-methylphenyl)-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-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is Cc1cccc([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-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
The InChIKey is QVPZFYVNOPYRDE-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H25F6N3O2/c1-16-5-4-6-17(13-16)22-14-21(35-25(2,3)18-7-12-23(34-15-18)26(28,29)30)24(37)36(22)19-8-10-20(11-9-19)38-27(31,32)33/h4-13,15,21-22,35H,14H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?
(3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 537.50 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 24987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).