N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

C29H34ClF3N4O4 — CID 69046098

About N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 69046098) has the molecular formula C29H34ClF3N4O4 and a molecular weight of 595.06 g/mol. Its IUPAC name is N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
• PubChem CID: 69046098
• Molecular Formula: C29H34ClF3N4O4
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
• SMILES: CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](C)NC(C)=O
• InChI: InChI=1S/C29H34ClF3N4O4/c1-5-37-16-25(36-27(37)17(2)34-19(4)39)21-8-6-20(7-9-21)14-23(12-13-38)35-28(40)22-10-11-26(24(30)15-22)41-18(3)29(31,32)33/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,18?,23?/m0/s1
• InChIKey: MYRHWJOHCWMERK-VVESCEMWSA-N
• XLogP: 5.47
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The IUPAC name of N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 69046098) is N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

What is the SMILES notation for N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The canonical SMILES for N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](C)NC(C)=O.

What is the InChIKey of N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The InChIKey is MYRHWJOHCWMERK-VVESCEMWSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4/c1-5-37-16-25(36-27(37)17(2)34-19(4)39)21-8-6-20(7-9-21)14-23(12-13-38)35-28(40)22-10-11-26(24(30)15-22)41-18(3)29(31,32)33/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40)/t17-,18?,23?/m0/s1.

What are the key properties of N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 595.06 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 69046098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).