(5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one

C29H29F4N5O4 — CID 172651975

IUPAC(5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc2ccc(-c3cn(C[C@H](C)N4CCOCC4)c([C@@H]4CCC(=O)N4c4ccc(OC(F)(F)F)c(F)c4)n3)cc12
InChIInChI=1S/C29H29F4N5O4/c1-17(36-9-11-40-12-10-36)15-37-16-23(19-3-6-25-21(13-19)18(2)35-42-25)34-28(37)24-5-8-27(39)38(24)20-4-7-26(22(30)14-20)41-29(31,32)33/h3-4,6-7,13-14,16-17,24H,5,8-12,15H2,1-2H3/t17-,24-/m0/s1
InChIKeyJEWAQSRZUUIWLW-XDHUDOTRSA-N
MW587.57 g/mol
LogP5.63
Rot. Bonds7

About (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one

(5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one (PubChem CID 172651975) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
PubChem CID172651975
Molecular FormulaC29H29F4N5O4
Molecular Weight587.57 g/mol
Exact Mass587.22
IUPAC Name(5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc2ccc(-c3cn(C[C@H](C)N4CCOCC4)c([C@@H]4CCC(=O)N4c4ccc(OC(F)(F)F)c(F)c4)n3)cc12
InChIInChI=1S/C29H29F4N5O4/c1-17(36-9-11-40-12-10-36)15-37-16-23(19-3-6-25-21(13-19)18(2)35-42-25)34-28(37)24-5-8-27(39)38(24)20-4-7-26(22(30)14-20)41-29(31,32)33/h3-4,6-7,13-14,16-17,24H,5,8-12,15H2,1-2H3/t17-,24-/m0/s1
InChIKeyJEWAQSRZUUIWLW-XDHUDOTRSA-N
XLogP5.63
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one (CID 172651975) is (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one is Cc1noc2ccc(-c3cn(C[C@H](C)N4CCOCC4)c([C@@H]4CCC(=O)N4c4ccc(OC(F)(F)F)c(F)c4)n3)cc12.
What is the InChIKey of (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one?
The InChIKey is JEWAQSRZUUIWLW-XDHUDOTRSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-17(36-9-11-40-12-10-36)15-37-16-23(19-3-6-25-21(13-19)18(2)35-42-25)34-28(37)24-5-8-27(39)38(24)20-4-7-26(22(30)14-20)41-29(31,32)33/h3-4,6-7,13-14,16-17,24H,5,8-12,15H2,1-2H3/t17-,24-/m0/s1.
What are the key properties of (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one?
(5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one has a molecular weight of 587.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 172651975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).