[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate

C31H38ClF2N3O4S — CID 11354073

IUPAC[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1
InChIKeyHFCBNESMBVZUHP-URLMMPGGSA-N
MW622.18 g/mol
LogP6.52
Rot. Bonds6

About [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 11354073) has the molecular formula C31H38ClF2N3O4S and a molecular weight of 622.18 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID11354073
Molecular FormulaC31H38ClF2N3O4S
Molecular Weight622.18 g/mol
Exact Mass621.22
IUPAC Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1
InChIKeyHFCBNESMBVZUHP-URLMMPGGSA-N
XLogP6.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.18
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 11354073) is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is HFCBNESMBVZUHP-URLMMPGGSA-N. The full InChI is InChI=1S/C31H38ClF2N3O4S/c32-23-7-9-27(10-8-23)42(39,40)37-28(22-19-24(33)21-25(34)20-22)5-4-6-29(37)31(13-14-31)41-30(38)36-17-11-26(12-18-36)35-15-2-1-3-16-35/h7-10,19-21,26,28-29H,1-6,11-18H2/t28-,29+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 622.18 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 11354073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).