ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate

C46H50Cl2F6N4O7 — CID 91211997

IUPACethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(OC(=O)C3CCN(c4cc(C(O)(C(C)c5ccc(OC)cc5Cl)C(F)(F)F)ccn4)CC3)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C46H50Cl2F6N4O7/c1-6-64-41(59)29-13-19-58(20-14-29)40-24-32(12-18-56-40)44(46(52,53)54,28(3)36-10-8-34(63-5)26-38(36)48)65-42(60)30-15-21-57(22-16-30)39-23-31(11-17-55-39)43(61,45(49,50)51)27(2)35-9-7-33(62-4)25-37(35)47/h7-12,17-18,23-30,61H,6,13-16,19-22H2,1-5H3
InChIKeyYFLJZTYOIQQHHI-UHFFFAOYSA-N
MW955.82 g/mol
LogP10.15
Rot. Bonds14

About ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 91211997) has the molecular formula C46H50Cl2F6N4O7 and a molecular weight of 955.82 g/mol. Its IUPAC name is ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID91211997
Molecular FormulaC46H50Cl2F6N4O7
Molecular Weight955.82 g/mol
Exact Mass954.30
IUPAC Nameethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(OC(=O)C3CCN(c4cc(C(O)(C(C)c5ccc(OC)cc5Cl)C(F)(F)F)ccn4)CC3)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C46H50Cl2F6N4O7/c1-6-64-41(59)29-13-19-58(20-14-29)40-24-32(12-18-56-40)44(46(52,53)54,28(3)36-10-8-34(63-5)26-38(36)48)65-42(60)30-15-21-57(22-16-30)39-23-31(11-17-55-39)43(61,45(49,50)51)27(2)35-9-7-33(62-4)25-37(35)47/h7-12,17-18,23-30,61H,6,13-16,19-22H2,1-5H3
InChIKeyYFLJZTYOIQQHHI-UHFFFAOYSA-N
XLogP10.15
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.82
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4'-[2-(2-Chloro-4-methoxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 25254609
1-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 25254767
1-[4-[3-(2-Chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 25254768
2-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-pyrimidine-5-carboxylic acid methyl ester
CID 59508640
4'-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 66813165
4'-[2-(2-chloro-4-ethoxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 66813185
1-[4-[3-(2-Chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 66813257
[1-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023774
[1-[4-[3-(2-Chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023790
[1-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] ethyl carbonate
CID 67023797
1-[6-[2-[[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylphenyl]methoxy]-5-methylphenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 68871127
4'-[2-(2-Chloro-4-trifluoromethanesulfonyloxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 86629108

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 91211997) is ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(OC(=O)C3CCN(c4cc(C(O)(C(C)c5ccc(OC)cc5Cl)C(F)(F)F)ccn4)CC3)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is YFLJZTYOIQQHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50Cl2F6N4O7/c1-6-64-41(59)29-13-19-58(20-14-29)40-24-32(12-18-56-40)44(46(52,53)54,28(3)36-10-8-34(63-5)26-38(36)48)65-42(60)30-15-21-57(22-16-30)39-23-31(11-17-55-39)43(61,45(49,50)51)27(2)35-9-7-33(62-4)25-37(35)47/h7-12,17-18,23-30,61H,6,13-16,19-22H2,1-5H3.
What are the key properties of ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 955.82 g/mol, XLogP of 10.15, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 91211997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).