8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

C30H39FN4O3S — CID 67421455

IUPAC8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccc(F)cc5)CC4)C3=O)cc2)C1
InChIInChI=1S/C30H39FN4O3S/c1-23-4-2-3-17-34(23)27-13-18-32(22-27)25-7-9-26(10-8-25)35-21-16-30(29(35)36)14-19-33(20-15-30)39(37,38)28-11-5-24(31)6-12-28/h5-12,23,27H,2-4,13-22H2,1H3/t23-,27?/m0/s1
InChIKeyFAQKUKDPVKOSEV-DCCUJTHKSA-N
MW554.73 g/mol
LogP4.49
Rot. Bonds5

About 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67421455) has the molecular formula C30H39FN4O3S and a molecular weight of 554.73 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67421455
Molecular FormulaC30H39FN4O3S
Molecular Weight554.73 g/mol
Exact Mass554.27
IUPAC Name8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccc(F)cc5)CC4)C3=O)cc2)C1
InChIInChI=1S/C30H39FN4O3S/c1-23-4-2-3-17-34(23)27-13-18-32(22-27)25-7-9-26(10-8-25)35-21-16-30(29(35)36)14-19-33(20-15-30)39(37,38)28-11-5-24(31)6-12-28/h5-12,23,27H,2-4,13-22H2,1H3/t23-,27?/m0/s1
InChIKeyFAQKUKDPVKOSEV-DCCUJTHKSA-N
XLogP4.49
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67421455) is 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccc(F)cc5)CC4)C3=O)cc2)C1.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FAQKUKDPVKOSEV-DCCUJTHKSA-N. The full InChI is InChI=1S/C30H39FN4O3S/c1-23-4-2-3-17-34(23)27-13-18-32(22-27)25-7-9-26(10-8-25)35-21-16-30(29(35)36)14-19-33(20-15-30)39(37,38)28-11-5-24(31)6-12-28/h5-12,23,27H,2-4,13-22H2,1H3/t23-,27?/m0/s1.
What are the key properties of 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 554.73 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-2-[4-[3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67421455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).