N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide

C31H46F3N5O4S — CID 88939265

IUPACN'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(SC(F)(F)F)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1
InChIInChI=1S/C31H46F3N5O4S/c1-20(21(2)36-17-24-5-4-6-27(43-24)22-7-9-25(10-8-22)44-31(32,33)34)29(37-19-35)30(40)39-14-11-23(12-15-39)38-26-13-16-42-18-28(26)41-3/h7,9-10,19,22-24,26-28,36,38H,2,4-6,8,11-18H2,1,3H3,(H2,35,37)/b29-20-/t22?,24-,26+,27+,28-/m1/s1
InChIKeyHNTPULLQLWXUNT-XDCNBJCWSA-N
MW641.80 g/mol
LogP4.39
Rot. Bonds11

About N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88939265) has the molecular formula C31H46F3N5O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88939265
Molecular FormulaC31H46F3N5O4S
Molecular Weight641.80 g/mol
Exact Mass641.32
IUPAC NameN'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(SC(F)(F)F)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1
InChIInChI=1S/C31H46F3N5O4S/c1-20(21(2)36-17-24-5-4-6-27(43-24)22-7-9-25(10-8-22)44-31(32,33)34)29(37-19-35)30(40)39-14-11-23(12-15-39)38-26-13-16-42-18-28(26)41-3/h7,9-10,19,22-24,26-28,36,38H,2,4-6,8,11-18H2,1,3H3,(H2,35,37)/b29-20-/t22?,24-,26+,27+,28-/m1/s1
InChIKeyHNTPULLQLWXUNT-XDCNBJCWSA-N
XLogP4.39
TPSA110.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.80
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide (CID 88939265) is N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide is C=C(NC[C@H]1CCC[C@@H](C2C=CC(SC(F)(F)F)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is HNTPULLQLWXUNT-XDCNBJCWSA-N. The full InChI is InChI=1S/C31H46F3N5O4S/c1-20(21(2)36-17-24-5-4-6-27(43-24)22-7-9-25(10-8-22)44-31(32,33)34)29(37-19-35)30(40)39-14-11-23(12-15-39)38-26-13-16-42-18-28(26)41-3/h7,9-10,19,22-24,26-28,36,38H,2,4-6,8,11-18H2,1,3H3,(H2,35,37)/b29-20-/t22?,24-,26+,27+,28-/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 641.80 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88939265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).