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

C30H36ClF2N3O4S — CID 24770016

IUPAC[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2F)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H36ClF2N3O4S/c31-22-9-10-27(25(33)20-22)41(38,39)36-26(21-5-3-6-23(32)19-21)7-4-8-28(36)30(13-14-30)40-29(37)35-17-11-24(12-18-35)34-15-1-2-16-34/h3,5-6,9-10,19-20,24,26,28H,1-2,4,7-8,11-18H2/t26-,28+/m0/s1
InChIKeyYVAJTPMNVYPAND-XTEPFMGCSA-N
MW608.15 g/mol
LogP6.13
Rot. Bonds6

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

[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 24770016) has the molecular formula C30H36ClF2N3O4S and a molecular weight of 608.15 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID24770016
Molecular FormulaC30H36ClF2N3O4S
Molecular Weight608.15 g/mol
Exact Mass607.21
IUPAC Name[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2F)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H36ClF2N3O4S/c31-22-9-10-27(25(33)20-22)41(38,39)36-26(21-5-3-6-23(32)19-21)7-4-8-28(36)30(13-14-30)40-29(37)35-17-11-24(12-18-35)34-15-1-2-16-34/h3,5-6,9-10,19-20,24,26,28H,1-2,4,7-8,11-18H2/t26-,28+/m0/s1
InChIKeyYVAJTPMNVYPAND-XTEPFMGCSA-N
XLogP6.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 56.13
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-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 24770016) is [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-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-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2F)CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is YVAJTPMNVYPAND-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H36ClF2N3O4S/c31-22-9-10-27(25(33)20-22)41(38,39)36-26(21-5-3-6-23(32)19-21)7-4-8-28(36)30(13-14-30)40-29(37)35-17-11-24(12-18-35)34-15-1-2-16-34/h3,5-6,9-10,19-20,24,26,28H,1-2,4,7-8,11-18H2/t26-,28+/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-pyrrolidin-1-ylpiperidine-1-carboxylate?
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 608.15 g/mol, XLogP of 6.13, 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-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 24770016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).