(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide

C31H38F3N5O3 — CID 90458347

IUPAC(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O
InChIInChI=1S/C31H38F3N5O3/c1-19(40)30(42)39(17-21-14-36-15-25(21)34)28(31(2,3)13-27(41)35-4)29-37-26(23-12-22(32)10-11-24(23)33)18-38(29)16-20-8-6-5-7-9-20/h5-12,18-19,21,25,28,36,40H,13-17H2,1-4H3,(H,35,41)/t19-,21-,25-,28-/m0/s1
InChIKeyORTCJMVBGRHSEH-YTVPYFAMSA-N
MW585.67 g/mol
LogP3.85
Rot. Bonds11

About (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide

(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide (PubChem CID 90458347) has the molecular formula C31H38F3N5O3 and a molecular weight of 585.67 g/mol. Its IUPAC name is (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide
PubChem CID90458347
Molecular FormulaC31H38F3N5O3
Molecular Weight585.67 g/mol
Exact Mass585.29
IUPAC Name(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O
InChIInChI=1S/C31H38F3N5O3/c1-19(40)30(42)39(17-21-14-36-15-25(21)34)28(31(2,3)13-27(41)35-4)29-37-26(23-12-22(32)10-11-24(23)33)18-38(29)16-20-8-6-5-7-9-20/h5-12,18-19,21,25,28,36,40H,13-17H2,1-4H3,(H,35,41)/t19-,21-,25-,28-/m0/s1
InChIKeyORTCJMVBGRHSEH-YTVPYFAMSA-N
XLogP3.85
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide?
The IUPAC name of (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide (CID 90458347) is (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide?
The canonical SMILES for (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide is CNC(=O)CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O.
What is the InChIKey of (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide?
The InChIKey is ORTCJMVBGRHSEH-YTVPYFAMSA-N. The full InChI is InChI=1S/C31H38F3N5O3/c1-19(40)30(42)39(17-21-14-36-15-25(21)34)28(31(2,3)13-27(41)35-4)29-37-26(23-12-22(32)10-11-24(23)33)18-38(29)16-20-8-6-5-7-9-20/h5-12,18-19,21,25,28,36,40H,13-17H2,1-4H3,(H,35,41)/t19-,21-,25-,28-/m0/s1.
What are the key properties of (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide?
(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide has a molecular weight of 585.67 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 90458347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).