(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C29H31F3N2O2 — CID 68581280

IUPAC(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4nccc(C(F)(F)F)n4)cc3CC[C@@H]2C1
InChIInChI=1S/C29H31F3N2O2/c1-2-13-27(35)14-15-28(18-20-6-4-3-5-7-20)22(19-27)9-8-21-17-23(10-11-24(21)28)36-26-33-16-12-25(34-26)29(30,31)32/h3-7,10-12,16-17,22,35H,2,8-9,13-15,18-19H2,1H3/t22-,27-,28+/m1/s1
InChIKeyQCFDXJPFSMQAHK-OFEZKSIWSA-N
MW496.57 g/mol
LogP7.05
Rot. Bonds6

About (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68581280) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68581280
Molecular FormulaC29H31F3N2O2
Molecular Weight496.57 g/mol
Exact Mass496.23
IUPAC Name(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4nccc(C(F)(F)F)n4)cc3CC[C@@H]2C1
InChIInChI=1S/C29H31F3N2O2/c1-2-13-27(35)14-15-28(18-20-6-4-3-5-7-20)22(19-27)9-8-21-17-23(10-11-24(21)28)36-26-33-16-12-25(34-26)29(30,31)32/h3-7,10-12,16-17,22,35H,2,8-9,13-15,18-19H2,1H3/t22-,27-,28+/m1/s1
InChIKeyQCFDXJPFSMQAHK-OFEZKSIWSA-N
XLogP7.05
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68581280) is (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4nccc(C(F)(F)F)n4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is QCFDXJPFSMQAHK-OFEZKSIWSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-2-13-27(35)14-15-28(18-20-6-4-3-5-7-20)22(19-27)9-8-21-17-23(10-11-24(21)28)36-26-33-16-12-25(34-26)29(30,31)32/h3-7,10-12,16-17,22,35H,2,8-9,13-15,18-19H2,1H3/t22-,27-,28+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 496.57 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68581280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).