(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one

C33H47F3N4O2 — CID 169312634

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one (PubChem CID 169312634) has the molecular formula C33H47F3N4O2 and a molecular weight of 588.76 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
• PubChem CID: 169312634
• Molecular Formula: C33H47F3N4O2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.37
• IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(c2ncncc2C(F)(F)F)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H47F3N4O2/c1-21(4-9-29(42)39-14-16-40(17-15-39)30-28(33(34,35)36)19-37-20-38-30)25-7-8-26-24-6-5-22-18-23(41)10-12-31(22,2)27(24)11-13-32(25,26)3/h5,19-21,23-27,41H,4,6-18H2,1-3H3/t21-,23+,24+,25-,26+,27+,31+,32-/m1/s1
• InChIKey: FVZWYPOQLLDMHL-GTORSBDHSA-N
• XLogP: 6.50
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one (CID 169312634) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(c2ncncc2C(F)(F)F)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?

The InChIKey is FVZWYPOQLLDMHL-GTORSBDHSA-N. The full InChI is InChI=1S/C33H47F3N4O2/c1-21(4-9-29(42)39-14-16-40(17-15-39)30-28(33(34,35)36)19-37-20-38-30)25-7-8-26-24-6-5-22-18-23(41)10-12-31(22,2)27(24)11-13-32(25,26)3/h5,19-21,23-27,41H,4,6-18H2,1-3H3/t21-,23+,24+,25-,26+,27+,31+,32-/m1/s1.

What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one has a molecular weight of 588.76 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).