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

C30H38ClFN4O4S — CID 58932456

IUPAC[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cncc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C30H38ClFN4O4S/c31-23-7-9-26(10-8-23)41(38,39)36-27(22-19-24(32)21-33-20-22)5-4-6-28(36)30(13-14-30)40-29(37)35-17-11-25(12-18-35)34-15-2-1-3-16-34/h7-10,19-21,25,27-28H,1-6,11-18H2/t27-,28+/m0/s1
InChIKeyNDYYHALNXPOTFH-WUFINQPMSA-N
MW605.18 g/mol
LogP5.78
Rot. Bonds6

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

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 58932456) has the molecular formula C30H38ClFN4O4S and a molecular weight of 605.18 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID58932456
Molecular FormulaC30H38ClFN4O4S
Molecular Weight605.18 g/mol
Exact Mass604.23
IUPAC Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cncc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C30H38ClFN4O4S/c31-23-7-9-26(10-8-23)41(38,39)36-27(22-19-24(32)21-33-20-22)5-4-6-28(36)30(13-14-30)40-29(37)35-17-11-25(12-18-35)34-15-2-1-3-16-34/h7-10,19-21,25,27-28H,1-6,11-18H2/t27-,28+/m0/s1
InChIKeyNDYYHALNXPOTFH-WUFINQPMSA-N
XLogP5.78
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 58932456) is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cncc(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-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is NDYYHALNXPOTFH-WUFINQPMSA-N. The full InChI is InChI=1S/C30H38ClFN4O4S/c31-23-7-9-26(10-8-23)41(38,39)36-27(22-19-24(32)21-33-20-22)5-4-6-28(36)30(13-14-30)40-29(37)35-17-11-25(12-18-35)34-15-2-1-3-16-34/h7-10,19-21,25,27-28H,1-6,11-18H2/t27-,28+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 605.18 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 58932456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).