2-[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 87336373

IUPAC2-[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)c3c(C(N)=O)ccc(OC(C)C)c3C#N)cc2)nc1C(C)N(C)C(C)=O
InChIInChI=1S/C31H39N5O4.C29H27F3N4O3/c1-7-36-18-27(34-31(36)20(4)35(6)21(5)38)23-10-8-22(9-11-23)16-24(14-15-37)29-25(30(33)39)12-13-28(26(29)17-32)40-19(2)3;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/h8-13,18-20,24,37H,7,14-16H2,1-6H3,(H2,33,39);3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)
InChIKeyCNOROAGCBJORPE-UHFFFAOYSA-N
MW1082.24 g/mol
LogP9.98
Rot. Bonds21

About 2-[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

2-[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 87336373) has the molecular formula C60H66F3N9O7 and a molecular weight of 1082.24 g/mol. Its IUPAC name is 2-[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 Name2-[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 CID87336373
Molecular FormulaC60H66F3N9O7
Molecular Weight1082.24 g/mol
Exact Mass1081.50
IUPAC Name2-[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)c3c(C(N)=O)ccc(OC(C)C)c3C#N)cc2)nc1C(C)N(C)C(C)=O
InChIInChI=1S/C31H39N5O4.C29H27F3N4O3/c1-7-36-18-27(34-31(36)20(4)35(6)21(5)38)23-10-8-22(9-11-23)16-24(14-15-37)29-25(30(33)39)12-13-28(26(29)17-32)40-19(2)3;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/h8-13,18-20,24,37H,7,14-16H2,1-6H3,(H2,33,39);3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)
InChIKeyCNOROAGCBJORPE-UHFFFAOYSA-N
XLogP9.98
TPSA234.12 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.24
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[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 2-[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 2-[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 87336373) is 2-[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 2-[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 2-[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)c3c(C(N)=O)ccc(OC(C)C)c3C#N)cc2)nc1C(C)N(C)C(C)=O.
What is the InChIKey of 2-[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 CNOROAGCBJORPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4.C29H27F3N4O3/c1-7-36-18-27(34-31(36)20(4)35(6)21(5)38)23-10-8-22(9-11-23)16-24(14-15-37)29-25(30(33)39)12-13-28(26(29)17-32)40-19(2)3;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/h8-13,18-20,24,37H,7,14-16H2,1-6H3,(H2,33,39);3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38).
What are the key properties of 2-[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?
2-[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 9.98, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 87336373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).