[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate

C29H30F3N3O4S — CID 24769951

IUPAC[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate
SMILESCCN(Cc1ccncc1)C(=O)OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C29H30F3N3O4S/c1-2-34(19-20-11-15-33-16-12-20)28(36)39-29(13-14-29)27-8-4-7-25(21-5-3-6-22(30)17-21)35(27)40(37,38)26-10-9-23(31)18-24(26)32/h3,5-6,9-12,15-18,25,27H,2,4,7-8,13-14,19H2,1H3/t25-,27+/m0/s1
InChIKeyQTCWOXOQAUMTBI-AHKZPQOWSA-N
MW573.64 g/mol
LogP5.97
Rot. Bonds8

About [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate

[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate (PubChem CID 24769951) has the molecular formula C29H30F3N3O4S and a molecular weight of 573.64 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate
PubChem CID24769951
Molecular FormulaC29H30F3N3O4S
Molecular Weight573.64 g/mol
Exact Mass573.19
IUPAC Name[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate
SMILESCCN(Cc1ccncc1)C(=O)OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C29H30F3N3O4S/c1-2-34(19-20-11-15-33-16-12-20)28(36)39-29(13-14-29)27-8-4-7-25(21-5-3-6-22(30)17-21)35(27)40(37,38)26-10-9-23(31)18-24(26)32/h3,5-6,9-12,15-18,25,27H,2,4,7-8,13-14,19H2,1H3/t25-,27+/m0/s1
InChIKeyQTCWOXOQAUMTBI-AHKZPQOWSA-N
XLogP5.97
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 55.97
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-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate (CID 24769951) is [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate is CCN(Cc1ccncc1)C(=O)OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
The InChIKey is QTCWOXOQAUMTBI-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H30F3N3O4S/c1-2-34(19-20-11-15-33-16-12-20)28(36)39-29(13-14-29)27-8-4-7-25(21-5-3-6-22(30)17-21)35(27)40(37,38)26-10-9-23(31)18-24(26)32/h3,5-6,9-12,15-18,25,27H,2,4,7-8,13-14,19H2,1H3/t25-,27+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 573.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 24769951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).