[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid

C30H37F3N2O3 — CID 91311802

IUPAC[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid
SMILESCCN1CCCC(N(C(=O)O)c2ccc3c(c2)CC[C@@H]2C[C@@](O)(C(F)(F)F)CC[C@@]32Cc2ccccc2)C1
InChIInChI=1S/C30H37F3N2O3/c1-2-34-16-6-9-25(20-34)35(27(36)37)24-12-13-26-22(17-24)10-11-23-19-29(38,30(31,32)33)15-14-28(23,26)18-21-7-4-3-5-8-21/h3-5,7-8,12-13,17,23,25,38H,2,6,9-11,14-16,18-20H2,1H3,(H,36,37)/t23-,25?,28+,29-/m1/s1
InChIKeyATXPHFLWHMRAJE-JPZVUFNASA-N
MW530.63 g/mol
LogP6.18
Rot. Bonds5

About [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid

[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid (PubChem CID 91311802) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid.

Molecular Properties

Compound Name[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid
PubChem CID91311802
Molecular FormulaC30H37F3N2O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid
SMILESCCN1CCCC(N(C(=O)O)c2ccc3c(c2)CC[C@@H]2C[C@@](O)(C(F)(F)F)CC[C@@]32Cc2ccccc2)C1
InChIInChI=1S/C30H37F3N2O3/c1-2-34-16-6-9-25(20-34)35(27(36)37)24-12-13-26-22(17-24)10-11-23-19-29(38,30(31,32)33)15-14-28(23,26)18-21-7-4-3-5-8-21/h3-5,7-8,12-13,17,23,25,38H,2,6,9-11,14-16,18-20H2,1H3,(H,36,37)/t23-,25?,28+,29-/m1/s1
InChIKeyATXPHFLWHMRAJE-JPZVUFNASA-N
XLogP6.18
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid?
The IUPAC name of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid (CID 91311802) is [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid.
What is the SMILES notation for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid?
The canonical SMILES for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid is CCN1CCCC(N(C(=O)O)c2ccc3c(c2)CC[C@@H]2C[C@@](O)(C(F)(F)F)CC[C@@]32Cc2ccccc2)C1.
What is the InChIKey of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid?
The InChIKey is ATXPHFLWHMRAJE-JPZVUFNASA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-2-34-16-6-9-25(20-34)35(27(36)37)24-12-13-26-22(17-24)10-11-23-19-29(38,30(31,32)33)15-14-28(23,26)18-21-7-4-3-5-8-21/h3-5,7-8,12-13,17,23,25,38H,2,6,9-11,14-16,18-20H2,1H3,(H,36,37)/t23-,25?,28+,29-/m1/s1.
What are the key properties of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid?
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid has a molecular weight of 530.63 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-(1-ethylpiperidin-3-yl)carbamic acid is sourced from PubChem (CID 91311802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).