[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate

C29H34ClF2N3O6S — CID 24770709

IUPAC[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C29H34ClF2N3O6S/c1-2-40-27(36)19-33-13-15-34(16-14-33)28(37)41-29(11-12-29)26-8-4-7-24(20-5-3-6-22(31)17-20)35(26)42(38,39)25-10-9-21(30)18-23(25)32/h3,5-6,9-10,17-18,24,26H,2,4,7-8,11-16,19H2,1H3/t24-,26+/m0/s1
InChIKeyRCBROXKIKPQQEP-AZGAKELHSA-N
MW626.12 g/mol
LogP4.75
Rot. Bonds8

About [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate

[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 24770709) has the molecular formula C29H34ClF2N3O6S and a molecular weight of 626.12 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
PubChem CID24770709
Molecular FormulaC29H34ClF2N3O6S
Molecular Weight626.12 g/mol
Exact Mass625.18
IUPAC Name[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C29H34ClF2N3O6S/c1-2-40-27(36)19-33-13-15-34(16-14-33)28(37)41-29(11-12-29)26-8-4-7-24(20-5-3-6-22(31)17-20)35(26)42(38,39)25-10-9-21(30)18-23(25)32/h3,5-6,9-10,17-18,24,26H,2,4,7-8,11-16,19H2,1H3/t24-,26+/m0/s1
InChIKeyRCBROXKIKPQQEP-AZGAKELHSA-N
XLogP4.75
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.12
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate (CID 24770709) is [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate is CCOC(=O)CN1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is RCBROXKIKPQQEP-AZGAKELHSA-N. The full InChI is InChI=1S/C29H34ClF2N3O6S/c1-2-40-27(36)19-33-13-15-34(16-14-33)28(37)41-29(11-12-29)26-8-4-7-24(20-5-3-6-22(31)17-20)35(26)42(38,39)25-10-9-21(30)18-23(25)32/h3,5-6,9-10,17-18,24,26H,2,4,7-8,11-16,19H2,1H3/t24-,26+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate?
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 626.12 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 24770709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).