(1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C29H31F6NO3 — CID 44580078

IUPAC(1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C29H31F6NO3/c1-15(2)20-12-16-6-7-23-26(3,8-5-9-27(23,4)25(38)39)21(16)14-22(20)36-24(37)17-10-18(28(30,31)32)13-19(11-17)29(33,34)35/h10-15,23H,5-9H2,1-4H3,(H,36,37)(H,38,39)/t23-,26-,27-/m1/s1
InChIKeyUYKPQHKNEPAGRC-XSBVVTFOSA-N
MW555.56 g/mol
LogP8.19
Rot. Bonds4

About (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580078) has the molecular formula C29H31F6NO3 and a molecular weight of 555.56 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580078
Molecular FormulaC29H31F6NO3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name(1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C29H31F6NO3/c1-15(2)20-12-16-6-7-23-26(3,8-5-9-27(23,4)25(38)39)21(16)14-22(20)36-24(37)17-10-18(28(30,31)32)13-19(11-17)29(33,34)35/h10-15,23H,5-9H2,1-4H3,(H,36,37)(H,38,39)/t23-,26-,27-/m1/s1
InChIKeyUYKPQHKNEPAGRC-XSBVVTFOSA-N
XLogP8.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580078) is (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is UYKPQHKNEPAGRC-XSBVVTFOSA-N. The full InChI is InChI=1S/C29H31F6NO3/c1-15(2)20-12-16-6-7-23-26(3,8-5-9-27(23,4)25(38)39)21(16)14-22(20)36-24(37)17-10-18(28(30,31)32)13-19(11-17)29(33,34)35/h10-15,23H,5-9H2,1-4H3,(H,36,37)(H,38,39)/t23-,26-,27-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).