[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C41H47ClF3N3O4 — CID 3413427

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21
InChIInChI=1S/C41H47ClF3N3O4/c1-36-12-9-26(49)22-38(36)15-16-40(28(23-38)34(50)31-8-7-30(52-31)27-21-25(41(43,44)45)5-6-29(27)42)32(36)10-13-37(2)33(40)11-14-39(37,51)24-48-20-4-19-47-18-3-17-46-35(47)48/h5-8,15-16,21,23,26,32-33,49,51H,3-4,9-14,17-20,22,24H2,1-2H3
InChIKeyRBEPCXJCNOWQCA-UHFFFAOYSA-N
MW738.29 g/mol
LogP8.16
Rot. Bonds5

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3413427) has the molecular formula C41H47ClF3N3O4 and a molecular weight of 738.29 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID3413427
Molecular FormulaC41H47ClF3N3O4
Molecular Weight738.29 g/mol
Exact Mass737.32
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21
InChIInChI=1S/C41H47ClF3N3O4/c1-36-12-9-26(49)22-38(36)15-16-40(28(23-38)34(50)31-8-7-30(52-31)27-21-25(41(43,44)45)5-6-29(27)42)32(36)10-13-37(2)33(40)11-14-39(37,51)24-48-20-4-19-47-18-3-17-46-35(47)48/h5-8,15-16,21,23,26,32-33,49,51H,3-4,9-14,17-20,22,24H2,1-2H3
InChIKeyRBEPCXJCNOWQCA-UHFFFAOYSA-N
XLogP8.16
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.29
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3413427) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is RBEPCXJCNOWQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClF3N3O4/c1-36-12-9-26(49)22-38(36)15-16-40(28(23-38)34(50)31-8-7-30(52-31)27-21-25(41(43,44)45)5-6-29(27)42)32(36)10-13-37(2)33(40)11-14-39(37,51)24-48-20-4-19-47-18-3-17-46-35(47)48/h5-8,15-16,21,23,26,32-33,49,51H,3-4,9-14,17-20,22,24H2,1-2H3.
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 738.29 g/mol, XLogP of 8.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 3413427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).