N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide

C30H42F3NO4 — CID 167349834

IUPACN-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)NC(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]32)C1
InChIInChI=1S/C30H42F3NO4/c1-18(34-27(35)19-4-7-21(8-5-19)38-30(31,32)33)25-10-11-26-24-9-6-20-16-29(36,17-37-3)15-13-22(20)23(24)12-14-28(25,26)2/h4-5,7-8,18,20,22-26,36H,6,9-17H2,1-3H3,(H,34,35)/t18-,20+,22-,23+,24+,25+,26-,28+,29+/m0/s1
InChIKeyIFESHFNFOAKYQT-IGTVHDAMSA-N
MW537.66 g/mol
LogP6.35
Rot. Bonds6

About N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide

N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 167349834) has the molecular formula C30H42F3NO4 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID167349834
Molecular FormulaC30H42F3NO4
Molecular Weight537.66 g/mol
Exact Mass537.31
IUPAC NameN-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)NC(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]32)C1
InChIInChI=1S/C30H42F3NO4/c1-18(34-27(35)19-4-7-21(8-5-19)38-30(31,32)33)25-10-11-26-24-9-6-20-16-29(36,17-37-3)15-13-22(20)23(24)12-14-28(25,26)2/h4-5,7-8,18,20,22-26,36H,6,9-17H2,1-3H3,(H,34,35)/t18-,20+,22-,23+,24+,25+,26-,28+,29+/m0/s1
InChIKeyIFESHFNFOAKYQT-IGTVHDAMSA-N
XLogP6.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide (CID 167349834) is N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide is COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)NC(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]32)C1.
What is the InChIKey of N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is IFESHFNFOAKYQT-IGTVHDAMSA-N. The full InChI is InChI=1S/C30H42F3NO4/c1-18(34-27(35)19-4-7-21(8-5-19)38-30(31,32)33)25-10-11-26-24-9-6-20-16-29(36,17-37-3)15-13-22(20)23(24)12-14-28(25,26)2/h4-5,7-8,18,20,22-26,36H,6,9-17H2,1-3H3,(H,34,35)/t18-,20+,22-,23+,24+,25+,26-,28+,29+/m0/s1.
What are the key properties of N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide?
N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 537.66 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 167349834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).