(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine

C27H35F3N2 — CID 51851948

IUPAC(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccccc3C(F)(F)F)CC[C@H]12
InChIInChI=1S/C27H35F3N2/c1-25-15-6-5-8-19(25)10-11-20-22-12-13-24(26(22,2)16-14-23(20)25)32-31-17-18-7-3-4-9-21(18)27(28,29)30/h3-4,7,9,17,19-20,22-23H,5-6,8,10-16H2,1-2H3/b31-17-,32-24-/t19-,20-,22-,23-,25+,26+/m1/s1
InChIKeyFHIHDASURXFVSB-FTDABVJDSA-N
MW444.59 g/mol
LogP7.91
Rot. Bonds2

About (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine

(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine (PubChem CID 51851948) has the molecular formula C27H35F3N2 and a molecular weight of 444.59 g/mol. Its IUPAC name is (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine.

Molecular Properties

Compound Name(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
PubChem CID51851948
Molecular FormulaC27H35F3N2
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Name(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccccc3C(F)(F)F)CC[C@H]12
InChIInChI=1S/C27H35F3N2/c1-25-15-6-5-8-19(25)10-11-20-22-12-13-24(26(22,2)16-14-23(20)25)32-31-17-18-7-3-4-9-21(18)27(28,29)30/h3-4,7,9,17,19-20,22-23H,5-6,8,10-16H2,1-2H3/b31-17-,32-24-/t19-,20-,22-,23-,25+,26+/m1/s1
InChIKeyFHIHDASURXFVSB-FTDABVJDSA-N
XLogP7.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine with MolForge

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Related Compounds

(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 124901171
(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 124769197
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(5R,8S,9R,10S,13S,14S)-N-cyclohexyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 124906078
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
2-[[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]iminomethyl]phenol
CID 162906862
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
[(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]thiourea
CID 71834069

Frequently Asked Questions

What is the IUPAC name of (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
The IUPAC name of (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine (CID 51851948) is (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine.
What is the SMILES notation for (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
The canonical SMILES for (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine is C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccccc3C(F)(F)F)CC[C@H]12.
What is the InChIKey of (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
The InChIKey is FHIHDASURXFVSB-FTDABVJDSA-N. The full InChI is InChI=1S/C27H35F3N2/c1-25-15-6-5-8-19(25)10-11-20-22-12-13-24(26(22,2)16-14-23(20)25)32-31-17-18-7-3-4-9-21(18)27(28,29)30/h3-4,7,9,17,19-20,22-23H,5-6,8,10-16H2,1-2H3/b31-17-,32-24-/t19-,20-,22-,23-,25+,26+/m1/s1.
What are the key properties of (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine has a molecular weight of 444.59 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine is sourced from PubChem (CID 51851948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).