N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

C60H66F3N9O7 — CID 87336372

IUPACN-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn4cccc(C(F)(F)F)c4n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(C)N(C)C(C)=O
InChIInChI=1S/C31H39N5O4.C29H27F3N4O3/c1-7-36-19-28(34-30(36)21(4)35(6)22(5)38)24-10-8-23(9-11-24)16-27(14-15-37)33-31(39)25-12-13-29(40-20(2)3)26(17-25)18-32;1-18(2)39-26-10-9-21(15-22(26)16-33)28(38)34-23(11-13-37)14-19-5-7-20(8-6-19)25-17-36-12-3-4-24(27(36)35-25)29(30,31)32/h8-13,17,19-21,27,37H,7,14-16H2,1-6H3,(H,33,39);3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)
InChIKeyDVFMGBFUVJARPX-UHFFFAOYSA-N
MW1082.24 g/mol
LogP9.89
Rot. Bonds21

About N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 87336372) has the molecular formula C60H66F3N9O7 and a molecular weight of 1082.24 g/mol. Its IUPAC name is N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID87336372
Molecular FormulaC60H66F3N9O7
Molecular Weight1082.24 g/mol
Exact Mass1081.50
IUPAC NameN-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn4cccc(C(F)(F)F)c4n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(C)N(C)C(C)=O
InChIInChI=1S/C31H39N5O4.C29H27F3N4O3/c1-7-36-19-28(34-30(36)21(4)35(6)22(5)38)24-10-8-23(9-11-24)16-27(14-15-37)33-31(39)25-12-13-29(40-20(2)3)26(17-25)18-32;1-18(2)39-26-10-9-21(15-22(26)16-33)28(38)34-23(11-13-37)14-19-5-7-20(8-6-19)25-17-36-12-3-4-24(27(36)35-25)29(30,31)32/h8-13,17,19-21,27,37H,7,14-16H2,1-6H3,(H,33,39);3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)
InChIKeyDVFMGBFUVJARPX-UHFFFAOYSA-N
XLogP9.89
TPSA220.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.24
LogP ≤ 59.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (CID 87336372) is N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn4cccc(C(F)(F)F)c4n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(C)N(C)C(C)=O.
What is the InChIKey of N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is DVFMGBFUVJARPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4.C29H27F3N4O3/c1-7-36-19-28(34-30(36)21(4)35(6)22(5)38)24-10-8-23(9-11-24)16-27(14-15-37)33-31(39)25-12-13-29(40-20(2)3)26(17-25)18-32;1-18(2)39-26-10-9-21(15-22(26)16-33)28(38)34-23(11-13-37)14-19-5-7-20(8-6-19)25-17-36-12-3-4-24(27(36)35-25)29(30,31)32/h8-13,17,19-21,27,37H,7,14-16H2,1-6H3,(H,33,39);3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38).
What are the key properties of N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 1082.24 g/mol, XLogP of 9.89, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[1-[acetyl(methyl)amino]ethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87336372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).