(Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde

C40H40F9N5O4S — CID 170757356

IUPAC(Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde
SMILESCN1CC2(C1)CN(C(=O)C(/C=N/Cc1ccc(C(F)(F)F)cc1)=C/N)CC2/C=C(/Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O.O=CC1(C(F)(F)F)CC1.S
InChIInChI=1S/C35H33F6N5O3.C5H5F3O.H2S/c1-45-19-33(20-45)21-46(31(47)25(15-42)17-43-16-22-5-9-26(10-6-22)34(36,37)38)18-28(33)13-24(32(48)49)14-29-3-2-4-30(44-29)23-7-11-27(12-8-23)35(39,40)41;6-5(7,8)4(3-9)1-2-4;/h2-13,15,17,28H,14,16,18-21,42H2,1H3,(H,48,49);3H,1-2H2;1H2/b24-13-,25-15+,43-17+;;
InChIKeyZLMXFSWLCRAUPY-MTVRAMRBSA-N
MW857.84 g/mol
LogP7.48
Rot. Bonds10

About (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde

(Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde (PubChem CID 170757356) has the molecular formula C40H40F9N5O4S and a molecular weight of 857.84 g/mol. Its IUPAC name is (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde
PubChem CID170757356
Molecular FormulaC40H40F9N5O4S
Molecular Weight857.84 g/mol
Exact Mass857.27
IUPAC Name(Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde
SMILESCN1CC2(C1)CN(C(=O)C(/C=N/Cc1ccc(C(F)(F)F)cc1)=C/N)CC2/C=C(/Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O.O=CC1(C(F)(F)F)CC1.S
InChIInChI=1S/C35H33F6N5O3.C5H5F3O.H2S/c1-45-19-33(20-45)21-46(31(47)25(15-42)17-43-16-22-5-9-26(10-6-22)34(36,37)38)18-28(33)13-24(32(48)49)14-29-3-2-4-30(44-29)23-7-11-27(12-8-23)35(39,40)41;6-5(7,8)4(3-9)1-2-4;/h2-13,15,17,28H,14,16,18-21,42H2,1H3,(H,48,49);3H,1-2H2;1H2/b24-13-,25-15+,43-17+;;
InChIKeyZLMXFSWLCRAUPY-MTVRAMRBSA-N
XLogP7.48
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.84
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde with MolForge

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Related Compounds

ethyl (Z)-3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate
CID 175990527
[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 170757493
2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid;ethane;2-[fluoro(methyl)amino]-2-methylpropanal
CID 170757723
N,N-dimethyl-2-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]acetamide
CID 95818201
N,N-dimethyl-2-[(2R)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]acetamide
CID 95818200
[(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone
CID 170757650
(1-methylpiperidin-4-yl)-[3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 110250008
N,N-dimethyl-2-[4-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]acetamide
CID 95809880
[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]methanol
CID 66806394
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67004166
(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one
CID 169116855
(1R)-6-(4-benzhydrylpiperazin-1-yl)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hexan-1-ol;sulfane
CID 159091652

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde?
The IUPAC name of (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde (CID 170757356) is (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde is CN1CC2(C1)CN(C(=O)C(/C=N/Cc1ccc(C(F)(F)F)cc1)=C/N)CC2/C=C(/Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O.O=CC1(C(F)(F)F)CC1.S.
What is the InChIKey of (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde?
The InChIKey is ZLMXFSWLCRAUPY-MTVRAMRBSA-N. The full InChI is InChI=1S/C35H33F6N5O3.C5H5F3O.H2S/c1-45-19-33(20-45)21-46(31(47)25(15-42)17-43-16-22-5-9-26(10-6-22)34(36,37)38)18-28(33)13-24(32(48)49)14-29-3-2-4-30(44-29)23-7-11-27(12-8-23)35(39,40)41;6-5(7,8)4(3-9)1-2-4;/h2-13,15,17,28H,14,16,18-21,42H2,1H3,(H,48,49);3H,1-2H2;1H2/b24-13-,25-15+,43-17+;;.
What are the key properties of (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde?
(Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde has a molecular weight of 857.84 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-[(E)-3-amino-2-[[4-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoic acid;sulfane;1-(trifluoromethyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 170757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).