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

C41H36F9N5O4 — CID 175990527

IUPACethyl (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
SMILESCCOC(=O)/C(=C\C1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C41H36F9N5O4/c1-2-59-35(57)27(17-32-4-3-5-33(52-32)26-8-12-30(13-9-26)40(45,46)47)16-31-21-53(22-37(31)23-54(24-37)36(58)38(14-15-38)41(48,49)50)34(56)28-18-51-55(20-28)19-25-6-10-29(11-7-25)39(42,43)44/h3-13,16,18,20,31H,2,14-15,17,19,21-24H2,1H3/b27-16-
InChIKeyVFHDJFIZXJCOGP-YUMHPJSZSA-N
MW833.75 g/mol
LogP8.01
Rot. Bonds10

About 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

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 (PubChem CID 175990527) has the molecular formula C41H36F9N5O4 and a molecular weight of 833.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID175990527
Molecular FormulaC41H36F9N5O4
Molecular Weight833.75 g/mol
Exact Mass833.26
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(=C\C1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C41H36F9N5O4/c1-2-59-35(57)27(17-32-4-3-5-33(52-32)26-8-12-30(13-9-26)40(45,46)47)16-31-21-53(22-37(31)23-54(24-37)36(58)38(14-15-38)41(48,49)50)34(56)28-18-51-55(20-28)19-25-6-10-29(11-7-25)39(42,43)44/h3-13,16,18,20,31H,2,14-15,17,19,21-24H2,1H3/b27-16-
InChIKeyVFHDJFIZXJCOGP-YUMHPJSZSA-N
XLogP8.01
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.75
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(=C\C1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is VFHDJFIZXJCOGP-YUMHPJSZSA-N. The full InChI is InChI=1S/C41H36F9N5O4/c1-2-59-35(57)27(17-32-4-3-5-33(52-32)26-8-12-30(13-9-26)40(45,46)47)16-31-21-53(22-37(31)23-54(24-37)36(58)38(14-15-38)41(48,49)50)34(56)28-18-51-55(20-28)19-25-6-10-29(11-7-25)39(42,43)44/h3-13,16,18,20,31H,2,14-15,17,19,21-24H2,1H3/b27-16-.
What are the key properties of 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?
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 has a molecular weight of 833.75 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175990527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).