1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole

C23H28F3N5 — CID 172549401

IUPAC1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole
SMILESC[C@]12CC[C@H](N=[N+]=[N-])CC1=CCC1C2CC[C@]2(C)C(n3cnc(C(F)(F)F)c3)=CCC12
InChIInChI=1S/C23H28F3N5/c1-21-9-7-15(29-30-27)11-14(21)3-4-16-17-5-6-20(22(17,2)10-8-18(16)21)31-12-19(28-13-31)23(24,25)26/h3,6,12-13,15-18H,4-5,7-11H2,1-2H3/t15-,16?,17?,18?,21-,22-/m0/s1
InChIKeyJAXSOEZBTXFCKZ-QHRGDQGKSA-N
MW431.51 g/mol
LogP6.99
Rot. Bonds2

About 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole

1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole (PubChem CID 172549401) has the molecular formula C23H28F3N5 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole
PubChem CID172549401
Molecular FormulaC23H28F3N5
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole
SMILESC[C@]12CC[C@H](N=[N+]=[N-])CC1=CCC1C2CC[C@]2(C)C(n3cnc(C(F)(F)F)c3)=CCC12
InChIInChI=1S/C23H28F3N5/c1-21-9-7-15(29-30-27)11-14(21)3-4-16-17-5-6-20(22(17,2)10-8-18(16)21)31-12-19(28-13-31)23(24,25)26/h3,6,12-13,15-18H,4-5,7-11H2,1-2H3/t15-,16?,17?,18?,21-,22-/m0/s1
InChIKeyJAXSOEZBTXFCKZ-QHRGDQGKSA-N
XLogP6.99
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-ethylimidazole
CID 172549408
[(3S,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549397
1-[(3R,8R,9S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]imidazole
CID 123258720
(3S,8S,9S,10R,13R,14S,17R)-3-azido-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10884116
(3R,10R,13R,17R)-3-azido-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 121392230
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15462429
1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 129049271
1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole
CID 58266236
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
1-(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)imidazole
CID 171538688
17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123895472

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole (CID 172549401) is 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole is C[C@]12CC[C@H](N=[N+]=[N-])CC1=CCC1C2CC[C@]2(C)C(n3cnc(C(F)(F)F)c3)=CCC12.
What is the InChIKey of 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole?
The InChIKey is JAXSOEZBTXFCKZ-QHRGDQGKSA-N. The full InChI is InChI=1S/C23H28F3N5/c1-21-9-7-15(29-30-27)11-14(21)3-4-16-17-5-6-20(22(17,2)10-8-18(16)21)31-12-19(28-13-31)23(24,25)26/h3,6,12-13,15-18H,4-5,7-11H2,1-2H3/t15-,16?,17?,18?,21-,22-/m0/s1.
What are the key properties of 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole?
1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole has a molecular weight of 431.51 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 172549401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).