N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide

C27H27F4N3O2 — CID 86722386

IUPACN-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide
SMILESO=C(NC1CC1)C12CCC(O)(C(F)(F)F)CC1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C27H27F4N3O2/c28-19-4-8-21(9-5-19)34-23-13-16-2-1-3-18-14-25(36,27(29,30)31)10-11-26(18,24(35)33-20-6-7-20)22(16)12-17(23)15-32-34/h4-5,8-9,12-13,15,18,20,36H,1-3,6-7,10-11,14H2,(H,33,35)
InChIKeyCFBVXTRVQNEQRF-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.11
Rot. Bonds3

About N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide

N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide (PubChem CID 86722386) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide
PubChem CID86722386
Molecular FormulaC27H27F4N3O2
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC NameN-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide
SMILESO=C(NC1CC1)C12CCC(O)(C(F)(F)F)CC1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C27H27F4N3O2/c28-19-4-8-21(9-5-19)34-23-13-16-2-1-3-18-14-25(36,27(29,30)31)10-11-26(18,24(35)33-20-6-7-20)22(16)12-17(23)15-32-34/h4-5,8-9,12-13,15,18,20,36H,1-3,6-7,10-11,14H2,(H,33,35)
InChIKeyCFBVXTRVQNEQRF-UHFFFAOYSA-N
XLogP5.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
The IUPAC name of N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide (CID 86722386) is N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide is O=C(NC1CC1)C12CCC(O)(C(F)(F)F)CC1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
The InChIKey is CFBVXTRVQNEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O2/c28-19-4-8-21(9-5-19)34-23-13-16-2-1-3-18-14-25(36,27(29,30)31)10-11-26(18,24(35)33-20-6-7-20)22(16)12-17(23)15-32-34/h4-5,8-9,12-13,15,18,20,36H,1-3,6-7,10-11,14H2,(H,33,35).
What are the key properties of N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide?
N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxamide is sourced from PubChem (CID 86722386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).