(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C31H34F3NO3 — CID 134130975

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC#CCON=C(c1ccc(C(F)(F)F)cc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C31H34F3NO3/c1-6-16-38-35-27(20-8-11-22(12-9-20)31(32,33)34)24-18-25-21(17-23(24)19(2)3)10-13-26-29(25,4)14-7-15-30(26,5)28(36)37/h1,8-9,11-12,17-19,26H,7,10,13-16H2,2-5H3,(H,36,37)/t26-,29-,30-/m1/s1
InChIKeySYZIVBFLBPGWHU-KXTWMDTESA-N
MW525.61 g/mol
LogP7.33
Rot. Bonds6

About (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134130975) has the molecular formula C31H34F3NO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134130975
Molecular FormulaC31H34F3NO3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC#CCON=C(c1ccc(C(F)(F)F)cc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C31H34F3NO3/c1-6-16-38-35-27(20-8-11-22(12-9-20)31(32,33)34)24-18-25-21(17-23(24)19(2)3)10-13-26-29(25,4)14-7-15-30(26,5)28(36)37/h1,8-9,11-12,17-19,26H,7,10,13-16H2,2-5H3,(H,36,37)/t26-,29-,30-/m1/s1
InChIKeySYZIVBFLBPGWHU-KXTWMDTESA-N
XLogP7.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134130975) is (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C#CCON=C(c1ccc(C(F)(F)F)cc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is SYZIVBFLBPGWHU-KXTWMDTESA-N. The full InChI is InChI=1S/C31H34F3NO3/c1-6-16-38-35-27(20-8-11-22(12-9-20)31(32,33)34)24-18-25-21(17-23(24)19(2)3)10-13-26-29(25,4)14-7-15-30(26,5)28(36)37/h1,8-9,11-12,17-19,26H,7,10,13-16H2,2-5H3,(H,36,37)/t26-,29-,30-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-[N-prop-2-ynoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134130975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).