N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide

C32H41F6NO3 — CID 11114679

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide
SMILESCCCC(=O)N(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H41F6NO3/c1-4-5-27(41)39(22-15-20(31(33,34)35)14-21(16-22)32(36,37)38)18-30(42)13-12-28(2)19(17-30)6-7-23-24-8-9-26(40)29(24,3)11-10-25(23)28/h14-16,19,23-25,42H,4-13,17-18H2,1-3H3/t19-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyKUUAWHWTSSCSRJ-IJHUKIKUSA-N
MW601.67 g/mol
LogP8.20
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide

N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide (PubChem CID 11114679) has the molecular formula C32H41F6NO3 and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide
PubChem CID11114679
Molecular FormulaC32H41F6NO3
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide
SMILESCCCC(=O)N(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H41F6NO3/c1-4-5-27(41)39(22-15-20(31(33,34)35)14-21(16-22)32(36,37)38)18-30(42)13-12-28(2)19(17-30)6-7-23-24-8-9-26(40)29(24,3)11-10-25(23)28/h14-16,19,23-25,42H,4-13,17-18H2,1-3H3/t19-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyKUUAWHWTSSCSRJ-IJHUKIKUSA-N
XLogP8.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide (CID 11114679) is N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide is CCCC(=O)N(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide?
The InChIKey is KUUAWHWTSSCSRJ-IJHUKIKUSA-N. The full InChI is InChI=1S/C32H41F6NO3/c1-4-5-27(41)39(22-15-20(31(33,34)35)14-21(16-22)32(36,37)38)18-30(42)13-12-28(2)19(17-30)6-7-23-24-8-9-26(40)29(24,3)11-10-25(23)28/h14-16,19,23-25,42H,4-13,17-18H2,1-3H3/t19-,23-,24-,25-,28-,29-,30+/m0/s1.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide has a molecular weight of 601.67 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]butanamide is sourced from PubChem (CID 11114679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).