N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

C27H29FN4O4 — CID 11663222

IUPACN-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2F)cn1C
InChIInChI=1S/C27H29FN4O4/c1-16(2)36-25-8-6-19(13-20(25)14-29)27(35)30-21(9-10-33)11-18-5-7-22(23(28)12-18)24-15-32(4)26(31-24)17(3)34/h5-8,12-13,15-16,21,33H,9-11H2,1-4H3,(H,30,35)/t21-/m1/s1
InChIKeyYIVPVMWJGWAMJB-OAQYLSRUSA-N
MW492.55 g/mol
LogP3.81
Rot. Bonds10

About N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 11663222) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
PubChem CID11663222
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2F)cn1C
InChIInChI=1S/C27H29FN4O4/c1-16(2)36-25-8-6-19(13-20(25)14-29)27(35)30-21(9-10-33)11-18-5-7-22(23(28)12-18)24-15-32(4)26(31-24)17(3)34/h5-8,12-13,15-16,21,33H,9-11H2,1-4H3,(H,30,35)/t21-/m1/s1
InChIKeyYIVPVMWJGWAMJB-OAQYLSRUSA-N
XLogP3.81
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (CID 11663222) is N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is CC(=O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2F)cn1C.
What is the InChIKey of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The InChIKey is YIVPVMWJGWAMJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-16(2)36-25-8-6-19(13-20(25)14-29)27(35)30-21(9-10-33)11-18-5-7-22(23(28)12-18)24-15-32(4)26(31-24)17(3)34/h5-8,12-13,15-16,21,33H,9-11H2,1-4H3,(H,30,35)/t21-/m1/s1.
What are the key properties of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 492.55 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11663222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).