N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C23H25F4N5O3 — CID 145435109

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC=CC(O)C1CN(C)C(=O)c2c3c(nn2C1)CC(C)N(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C3
InChIInChI=1S/C23H25F4N5O3/c1-4-19(33)13-9-30(3)21(34)20-15-11-31(12(2)7-18(15)29-32(20)10-13)22(35)28-14-5-6-17(24)16(8-14)23(25,26)27/h4-6,8,12-13,19,33H,1,7,9-11H2,2-3H3,(H,28,35)
InChIKeyOLHZFXOYAFBIGN-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.27
Rot. Bonds3

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435109) has the molecular formula C23H25F4N5O3 and a molecular weight of 495.48 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435109
Molecular FormulaC23H25F4N5O3
Molecular Weight495.48 g/mol
Exact Mass495.19
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC=CC(O)C1CN(C)C(=O)c2c3c(nn2C1)CC(C)N(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C3
InChIInChI=1S/C23H25F4N5O3/c1-4-19(33)13-9-30(3)21(34)20-15-11-31(12(2)7-18(15)29-32(20)10-13)22(35)28-14-5-6-17(24)16(8-14)23(25,26)27/h4-6,8,12-13,19,33H,1,7,9-11H2,2-3H3,(H,28,35)
InChIKeyOLHZFXOYAFBIGN-UHFFFAOYSA-N
XLogP3.27
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,11S)-N-(4-fluoro-3-methylphenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161070757
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670743
(5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153323915
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434739
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434830
(5R,11S)-11-(acetamidomethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434777
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(methanesulfonamidomethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657471
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
(5R,11R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342953
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-3-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164809947
(11R)-11-[(2,2-difluoroethylamino)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435152
11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 156516472

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435109) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C=CC(O)C1CN(C)C(=O)c2c3c(nn2C1)CC(C)N(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C3.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is OLHZFXOYAFBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O3/c1-4-19(33)13-9-30(3)21(34)20-15-11-31(12(2)7-18(15)29-32(20)10-13)22(35)28-14-5-6-17(24)16(8-14)23(25,26)27/h4-6,8,12-13,19,33H,1,7,9-11H2,2-3H3,(H,28,35).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 495.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-hydroxyprop-2-enyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).