3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C28H32ClF4N3O4 — CID 11692789

IUPAC3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2F)nc1C(C)(C)O
InChIInChI=1S/C28H32ClF4N3O4/c1-5-36-15-23(35-26(36)27(3,4)39)20-8-6-17(13-22(20)30)12-19(10-11-37)34-25(38)18-7-9-24(21(29)14-18)40-16(2)28(31,32)33/h6-9,13-16,19,37,39H,5,10-12H2,1-4H3,(H,34,38)/t16-,19-/m1/s1
InChIKeyLGNCFZQWNMDPBT-VQIMIIECSA-N
MW586.03 g/mol
LogP5.64
Rot. Bonds11

About 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 11692789) has the molecular formula C28H32ClF4N3O4 and a molecular weight of 586.03 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID11692789
Molecular FormulaC28H32ClF4N3O4
Molecular Weight586.03 g/mol
Exact Mass585.20
IUPAC Name3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2F)nc1C(C)(C)O
InChIInChI=1S/C28H32ClF4N3O4/c1-5-36-15-23(35-26(36)27(3,4)39)20-8-6-17(13-22(20)30)12-19(10-11-37)34-25(38)18-7-9-24(21(29)14-18)40-16(2)28(31,32)33/h6-9,13-16,19,37,39H,5,10-12H2,1-4H3,(H,34,38)/t16-,19-/m1/s1
InChIKeyLGNCFZQWNMDPBT-VQIMIIECSA-N
XLogP5.64
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.03
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 11692789) is 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2F)nc1C(C)(C)O.
What is the InChIKey of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is LGNCFZQWNMDPBT-VQIMIIECSA-N. The full InChI is InChI=1S/C28H32ClF4N3O4/c1-5-36-15-23(35-26(36)27(3,4)39)20-8-6-17(13-22(20)30)12-19(10-11-37)34-25(38)18-7-9-24(21(29)14-18)40-16(2)28(31,32)33/h6-9,13-16,19,37,39H,5,10-12H2,1-4H3,(H,34,38)/t16-,19-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 586.03 g/mol, XLogP of 5.64, 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)-1-[4-[1-ethyl-2-(2-hydroxypropan-2-yl)imidazol-4-yl]-3-fluorophenyl]-4-hydroxybutan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 11692789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).