3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide

C29H35F2N5O5S — CID 11261953

IUPAC3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCC(F)(F)C4)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C29H35F2N5O5S/c1-42(40,41)23-9-7-21(8-10-23)19-36-25(37)28(33-27(36)39)12-16-34(17-13-28)15-11-24(22-5-3-2-4-6-22)32-26(38)35-18-14-29(30,31)20-35/h2-10,24H,11-20H2,1H3,(H,32,38)(H,33,39)/t24-/m0/s1
InChIKeyTUIPTRNGCMUAOB-DEOSSOPVSA-N
MW603.69 g/mol
LogP3.16
Rot. Bonds8

About 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide

3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide (PubChem CID 11261953) has the molecular formula C29H35F2N5O5S and a molecular weight of 603.69 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide
PubChem CID11261953
Molecular FormulaC29H35F2N5O5S
Molecular Weight603.69 g/mol
Exact Mass603.23
IUPAC Name3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCC(F)(F)C4)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C29H35F2N5O5S/c1-42(40,41)23-9-7-21(8-10-23)19-36-25(37)28(33-27(36)39)12-16-34(17-13-28)15-11-24(22-5-3-2-4-6-22)32-26(38)35-18-14-29(30,31)20-35/h2-10,24H,11-20H2,1H3,(H,32,38)(H,33,39)/t24-/m0/s1
InChIKeyTUIPTRNGCMUAOB-DEOSSOPVSA-N
XLogP3.16
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide (CID 11261953) is 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCC(F)(F)C4)c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide?
The InChIKey is TUIPTRNGCMUAOB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35F2N5O5S/c1-42(40,41)23-9-7-21(8-10-23)19-36-25(37)28(33-27(36)39)12-16-34(17-13-28)15-11-24(22-5-3-2-4-6-22)32-26(38)35-18-14-29(30,31)20-35/h2-10,24H,11-20H2,1H3,(H,32,38)(H,33,39)/t24-/m0/s1.
What are the key properties of 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide?
3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide has a molecular weight of 603.69 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 11261953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).