4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide

C28H36F5N5O2S — CID 123596651

IUPAC4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide
SMILESCc1c(C(=O)NCCN2CCC(F)(F)C2)ccc(N)c1/C=N/CC1CCN(C(=O)C2=CCC(S(F)(F)F)C=C2)CC1
InChIInChI=1S/C28H36F5N5O2S/c1-19-23(26(39)36-11-15-37-14-10-28(29,30)18-37)6-7-25(34)24(19)17-35-16-20-8-12-38(13-9-20)27(40)21-2-4-22(5-3-21)41(31,32)33/h2-4,6-7,17,20,22H,5,8-16,18,34H2,1H3,(H,36,39)/b35-17+
InChIKeyGUCFJFMMOGUJQC-XJECJHNESA-N
MW601.69 g/mol
LogP5.02
Rot. Bonds9

About 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide

4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide (PubChem CID 123596651) has the molecular formula C28H36F5N5O2S and a molecular weight of 601.69 g/mol. Its IUPAC name is 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide
PubChem CID123596651
Molecular FormulaC28H36F5N5O2S
Molecular Weight601.69 g/mol
Exact Mass601.25
IUPAC Name4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide
SMILESCc1c(C(=O)NCCN2CCC(F)(F)C2)ccc(N)c1/C=N/CC1CCN(C(=O)C2=CCC(S(F)(F)F)C=C2)CC1
InChIInChI=1S/C28H36F5N5O2S/c1-19-23(26(39)36-11-15-37-14-10-28(29,30)18-37)6-7-25(34)24(19)17-35-16-20-8-12-38(13-9-20)27(40)21-2-4-22(5-3-21)41(31,32)33/h2-4,6-7,17,20,22H,5,8-16,18,34H2,1H3,(H,36,39)/b35-17+
InChIKeyGUCFJFMMOGUJQC-XJECJHNESA-N
XLogP5.02
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide?
The IUPAC name of 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide (CID 123596651) is 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide is Cc1c(C(=O)NCCN2CCC(F)(F)C2)ccc(N)c1/C=N/CC1CCN(C(=O)C2=CCC(S(F)(F)F)C=C2)CC1.
What is the InChIKey of 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide?
The InChIKey is GUCFJFMMOGUJQC-XJECJHNESA-N. The full InChI is InChI=1S/C28H36F5N5O2S/c1-19-23(26(39)36-11-15-37-14-10-28(29,30)18-37)6-7-25(34)24(19)17-35-16-20-8-12-38(13-9-20)27(40)21-2-4-22(5-3-21)41(31,32)33/h2-4,6-7,17,20,22H,5,8-16,18,34H2,1H3,(H,36,39)/b35-17+.
What are the key properties of 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide?
4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide has a molecular weight of 601.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-3-[[1-[4-(trifluoro-λ4-sulfanyl)cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyliminomethyl]benzamide is sourced from PubChem (CID 123596651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).