2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C28H40ClFN2O — CID 145065191

IUPAC2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)CNc2c(N)ccc(Cl)c2F)C1
InChIInChI=1S/C28H40ClFN2O/c1-16-10-12-27(2)17(14-16)4-5-18-19-6-7-21(28(19,3)13-11-20(18)27)24(33)15-32-26-23(31)9-8-22(29)25(26)30/h8-9,16-21,32H,4-7,10-15,31H2,1-3H3/t16-,17?,18-,19?,20?,21+,27-,28-/m0/s1
InChIKeyBYTORSQJJQPHEP-OKBVTIHDSA-N
MW475.09 g/mol
LogP7.34
Rot. Bonds4

About 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 145065191) has the molecular formula C28H40ClFN2O and a molecular weight of 475.09 g/mol. Its IUPAC name is 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID145065191
Molecular FormulaC28H40ClFN2O
Molecular Weight475.09 g/mol
Exact Mass474.28
IUPAC Name2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)CNc2c(N)ccc(Cl)c2F)C1
InChIInChI=1S/C28H40ClFN2O/c1-16-10-12-27(2)17(14-16)4-5-18-19-6-7-21(28(19,3)13-11-20(18)27)24(33)15-32-26-23(31)9-8-22(29)25(26)30/h8-9,16-21,32H,4-7,10-15,31H2,1-3H3/t16-,17?,18-,19?,20?,21+,27-,28-/m0/s1
InChIKeyBYTORSQJJQPHEP-OKBVTIHDSA-N
XLogP7.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.09
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

2-(N,2-diamino-3,4-difluoroanilino)-1-[(13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 166762980
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
2-(N-methylanilino)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145443157
2-(tetrazol-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065088
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
2-(N,2-diamino-5-fluoroanilino)-1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 155395383
(Z)-2-amino-3-[amino-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]prop-2-enamide
CID 166762932
2-[2-oxo-2-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]triazole-4-carboxamide
CID 145065172
(4-methoxyphenyl)-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)methanone
CID 145087875
2-(4-fluoroanilino)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 146973489

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 145065191) is 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)CNc2c(N)ccc(Cl)c2F)C1.
What is the InChIKey of 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is BYTORSQJJQPHEP-OKBVTIHDSA-N. The full InChI is InChI=1S/C28H40ClFN2O/c1-16-10-12-27(2)17(14-16)4-5-18-19-6-7-21(28(19,3)13-11-20(18)27)24(33)15-32-26-23(31)9-8-22(29)25(26)30/h8-9,16-21,32H,4-7,10-15,31H2,1-3H3/t16-,17?,18-,19?,20?,21+,27-,28-/m0/s1.
What are the key properties of 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 475.09 g/mol, XLogP of 7.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-chloro-2-fluoroanilino)-1-[(3S,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 145065191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).