2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide

C31H46FNO2 — CID 176746899

IUPAC2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
SMILESC[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C31H46FNO2/c1-20(15-18-33(4)29(35)24-7-5-6-8-28(24)32)25-11-12-26-23-10-9-21-19-22(34)13-16-30(21,2)27(23)14-17-31(25,26)3/h5-8,20-23,25-27,34H,9-19H2,1-4H3/t20-,21+,22+,23+,25-,26?,27+,30+,31-/m1/s1
InChIKeyDFJJMOMRFFLTMN-VBNKJRKWSA-N
MW483.71 g/mol
LogP6.94
Rot. Bonds5

About 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide

2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide (PubChem CID 176746899) has the molecular formula C31H46FNO2 and a molecular weight of 483.71 g/mol. Its IUPAC name is 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
PubChem CID176746899
Molecular FormulaC31H46FNO2
Molecular Weight483.71 g/mol
Exact Mass483.35
IUPAC Name2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
SMILESC[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C31H46FNO2/c1-20(15-18-33(4)29(35)24-7-5-6-8-28(24)32)25-11-12-26-23-10-9-21-19-22(34)13-16-30(21,2)27(23)14-17-31(25,26)3/h5-8,20-23,25-27,34H,9-19H2,1-4H3/t20-,21+,22+,23+,25-,26?,27+,30+,31-/m1/s1
InChIKeyDFJJMOMRFFLTMN-VBNKJRKWSA-N
XLogP6.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.71
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58392653
4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-N,N-diethylbenzamide
CID 11800071
N-benzyl-N-methyl-8-(17b-hydroxy-5a-androstan-3-one-7a-yl)octanamide
CID 44422067
US20230322846, Example 42
CID 146628694
US20230322846, Example 130
CID 167349824
US20230322846, Example 116
CID 167349886
US20230322846, Example 103
CID 169292401
US20230322846, Example 134
CID 169292407
US20230322846, Example 113
CID 169292413
US20230322846, Example 132
CID 169292425
US20230322846, Example 133
CID 169292427
US20230322846, Example 131
CID 169292480

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide (CID 176746899) is 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide is C[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?
The InChIKey is DFJJMOMRFFLTMN-VBNKJRKWSA-N. The full InChI is InChI=1S/C31H46FNO2/c1-20(15-18-33(4)29(35)24-7-5-6-8-28(24)32)25-11-12-26-23-10-9-21-19-22(34)13-16-30(21,2)27(23)14-17-31(25,26)3/h5-8,20-23,25-27,34H,9-19H2,1-4H3/t20-,21+,22+,23+,25-,26?,27+,30+,31-/m1/s1.
What are the key properties of 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?
2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide has a molecular weight of 483.71 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3R)-3-[(3S,5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 176746899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).