3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

C28H33ClF3N3O4 — CID 11613888

IUPAC3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(CC(F)(F)F)c(C(C)(C)O)n3)cc2)cc1Cl
InChIInChI=1S/C28H33ClF3N3O4/c1-17(2)39-24-10-9-20(14-22(24)29)25(37)33-21(11-12-36)13-18-5-7-19(8-6-18)23-15-35(16-28(30,31)32)26(34-23)27(3,4)38/h5-10,14-15,17,21,36,38H,11-13,16H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyABBAPQLZJCRQRP-OAQYLSRUSA-N
MW568.04 g/mol
LogP5.50
Rot. Bonds11

About 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 11613888) has the molecular formula C28H33ClF3N3O4 and a molecular weight of 568.04 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID11613888
Molecular FormulaC28H33ClF3N3O4
Molecular Weight568.04 g/mol
Exact Mass567.21
IUPAC Name3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(CC(F)(F)F)c(C(C)(C)O)n3)cc2)cc1Cl
InChIInChI=1S/C28H33ClF3N3O4/c1-17(2)39-24-10-9-20(14-22(24)29)25(37)33-21(11-12-36)13-18-5-7-19(8-6-18)23-15-35(16-28(30,31)32)26(34-23)27(3,4)38/h5-10,14-15,17,21,36,38H,11-13,16H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyABBAPQLZJCRQRP-OAQYLSRUSA-N
XLogP5.50
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.04
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide with MolForge

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Related Compounds

Gsk-923295a
CID 46898058
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 156249524
3-Chloro-N-((S)-1-(2-(dimethylamino)acetamido)-3-(4-(8-((S)-1-hydroxyethyl)-imidazo[1,2-a]pyridin-2-yl)phenyl)propan-2-yl)-4-isopropoxybenzamide
CID 56644302
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
CID 151343945
(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 155154216
N-[[(6S)-3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-4-methoxybenzamide
CID 75411318
US20240158414, Example 174
CID 156249408
US20240158414, Example 178
CID 156249587
US20240158414, Example 5
CID 156249821
US20240158414, Example 14
CID 156250017
US20240158414, Example 163
CID 156271509
US20240158414, Example 19
CID 156271567

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (CID 11613888) is 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn(CC(F)(F)F)c(C(C)(C)O)n3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is ABBAPQLZJCRQRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33ClF3N3O4/c1-17(2)39-24-10-9-20(14-22(24)29)25(37)33-21(11-12-36)13-18-5-7-19(8-6-18)23-15-35(16-28(30,31)32)26(34-23)27(3,4)38/h5-10,14-15,17,21,36,38H,11-13,16H2,1-4H3,(H,33,37)/t21-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 568.04 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11613888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).