N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C56H63Cl2F6N7O8 — CID 87755025

IUPACN-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1CC(F)(F)F.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(O[C@@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](C)NC(C)=O
InChIInChI=1S/C29H34ClF3N4O4.C27H29ClF3N3O4/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;1-16(2)38-24-9-8-20(13-22(24)28)26(37)32-21(10-11-35)12-18-4-6-19(7-5-18)23-14-34(15-27(29,30)31)25(33-23)17(3)36/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40);4-9,13-14,16,21,35H,10-12,15H2,1-3H3,(H,32,37)/t17-,18-,23?;/m0./s1
InChIKeyWOCCNPWXQFEPFY-KLBMWKNVSA-N
MW1147.05 g/mol
LogP10.95
Rot. Bonds23

About N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 87755025) has the molecular formula C56H63Cl2F6N7O8 and a molecular weight of 1147.05 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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
PubChem CID87755025
Molecular FormulaC56H63Cl2F6N7O8
Molecular Weight1147.05 g/mol
Exact Mass1145.40
IUPAC NameN-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1CC(F)(F)F.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(O[C@@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1[C@H](C)NC(C)=O
InChIInChI=1S/C29H34ClF3N4O4.C27H29ClF3N3O4/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;1-16(2)38-24-9-8-20(13-22(24)28)26(37)32-21(10-11-35)12-18-4-6-19(7-5-18)23-14-34(15-27(29,30)31)25(33-23)17(3)36/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40);4-9,13-14,16,21,35H,10-12,15H2,1-3H3,(H,32,37)/t17-,18-,23?;/m0./s1
InChIKeyWOCCNPWXQFEPFY-KLBMWKNVSA-N
XLogP10.95
TPSA198.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.05
LogP ≤ 510.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide with MolForge

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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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 87755025) is N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.
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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(=O)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1CC(F)(F)F.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(O[C@@H](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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The InChIKey is WOCCNPWXQFEPFY-KLBMWKNVSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4.C27H29ClF3N3O4/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;1-16(2)38-24-9-8-20(13-22(24)28)26(37)32-21(10-11-35)12-18-4-6-19(7-5-18)23-14-34(15-27(29,30)31)25(33-23)17(3)36/h6-11,15-18,23,38H,5,12-14H2,1-4H3,(H,34,39)(H,35,40);4-9,13-14,16,21,35H,10-12,15H2,1-3H3,(H,32,37)/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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 1147.05 g/mol, XLogP of 10.95, 23 rotatable bonds, 5 hydrogen bond donors, and 12 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-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide;N-[1-[4-[2-acetyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87755025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).