methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C28H27Cl2F3N2O4 — CID 25068429

IUPACmethyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H27Cl2F3N2O4/c1-39-25(36)24-20(16-2-8-22(30)21(14-16)28(31,32)33)15-19-7-9-23(24)35(19)26(37)34-12-10-27(38,11-13-34)17-3-5-18(29)6-4-17/h2-6,8,14,19,23,38H,7,9-13,15H2,1H3/t19-,23+/m0/s1
InChIKeyHJWYXKCXBCUSMS-WMZHIEFXSA-N
MW583.43 g/mol
LogP6.28
Rot. Bonds3

About methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068429) has the molecular formula C28H27Cl2F3N2O4 and a molecular weight of 583.43 g/mol. Its IUPAC name is methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068429
Molecular FormulaC28H27Cl2F3N2O4
Molecular Weight583.43 g/mol
Exact Mass582.13
IUPAC Namemethyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H27Cl2F3N2O4/c1-39-25(36)24-20(16-2-8-22(30)21(14-16)28(31,32)33)15-19-7-9-23(24)35(19)26(37)34-12-10-27(38,11-13-34)17-3-5-18(29)6-4-17/h2-6,8,14,19,23,38H,7,9-13,15H2,1H3/t19-,23+/m0/s1
InChIKeyHJWYXKCXBCUSMS-WMZHIEFXSA-N
XLogP6.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

CID 25068383
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CID 25068381
CID 25068382
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CID 73756512
CID 73756512
CID 73756758
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CID 73756855
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CID 1451225
CID 1451225
CID 6490307
CID 6490307

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068429) is methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HJWYXKCXBCUSMS-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H27Cl2F3N2O4/c1-39-25(36)24-20(16-2-8-22(30)21(14-16)28(31,32)33)15-19-7-9-23(24)35(19)26(37)34-12-10-27(38,11-13-34)17-3-5-18(29)6-4-17/h2-6,8,14,19,23,38H,7,9-13,15H2,1H3/t19-,23+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 583.43 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).