4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid

C25H24F3NO5 — CID 110147793

IUPAC4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
SMILESCC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(C(=O)c4ccc(C(=O)O)cc4)[C@@H]3C[C@H]21
InChIInChI=1S/C25H24F3NO5/c1-24(2)17-12-18-19(10-11-29(18)22(30)13-6-8-14(9-7-13)23(31)32)33-20(17)15-4-3-5-16(21(15)34-24)25(26,27)28/h3-9,17-20H,10-12H2,1-2H3,(H,31,32)/t17-,18-,19-,20+/m1/s1
InChIKeyYNEXSFJKPBCDBR-WTGUMLROSA-N
MW475.46 g/mol
LogP4.94
Rot. Bonds2

About 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid

4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid (PubChem CID 110147793) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
PubChem CID110147793
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
SMILESCC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(C(=O)c4ccc(C(=O)O)cc4)[C@@H]3C[C@H]21
InChIInChI=1S/C25H24F3NO5/c1-24(2)17-12-18-19(10-11-29(18)22(30)13-6-8-14(9-7-13)23(31)32)33-20(17)15-4-3-5-16(21(15)34-24)25(26,27)28/h3-9,17-20H,10-12H2,1-2H3,(H,31,32)/t17-,18-,19-,20+/m1/s1
InChIKeyYNEXSFJKPBCDBR-WTGUMLROSA-N
XLogP4.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid with MolForge

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Related Compounds

[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]-[4-(methoxymethyl)phenyl]methanone
CID 110144251
2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562
2-[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-13-carbonyl]phenoxy]acetic acid
CID 110148019
1-[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-2-(methylamino)ethanone
CID 110144168
2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147561
5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
CID 110147623
[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110148038
4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid
CID 110147921
2-[[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147719
(2R)-2-amino-1-[(1R,10R,12S,17R)-6-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-1-one
CID 110144362
3-[[(1S,10S,12S,17S)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]benzoic acid
CID 110157158
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
The IUPAC name of 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid (CID 110147793) is 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
The canonical SMILES for 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid is CC1(C)Oc2c(cccc2C(F)(F)F)[C@@H]2O[C@@H]3CCN(C(=O)c4ccc(C(=O)O)cc4)[C@@H]3C[C@H]21.
What is the InChIKey of 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
The InChIKey is YNEXSFJKPBCDBR-WTGUMLROSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-24(2)17-12-18-19(10-11-29(18)22(30)13-6-8-14(9-7-13)23(31)32)33-20(17)15-4-3-5-16(21(15)34-24)25(26,27)28/h3-9,17-20H,10-12H2,1-2H3,(H,31,32)/t17-,18-,19-,20+/m1/s1.
What are the key properties of 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid has a molecular weight of 475.46 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,10R,12R,16R)-9,9-dimethyl-6-(trifluoromethyl)-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid is sourced from PubChem (CID 110147793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).