N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide

C22H30F3NO — CID 138522059

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C(F)(F)F)CCC[C@]21C
InChIInChI=1S/C22H30F3NO/c1-14(2)15-6-8-17-16(12-15)7-9-18-20(3,10-5-11-21(17,18)4)13-26-19(27)22(23,24)25/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H,26,27)/t18-,20-,21+/m0/s1
InChIKeyHTNRNCAEPHXWJM-SESVDKBCSA-N
MW381.48 g/mol
LogP5.50
Rot. Bonds3

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 138522059) has the molecular formula C22H30F3NO and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID138522059
Molecular FormulaC22H30F3NO
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C(F)(F)F)CCC[C@]21C
InChIInChI=1S/C22H30F3NO/c1-14(2)15-6-8-17-16(12-15)7-9-18-20(3,10-5-11-21(17,18)4)13-26-19(27)22(23,24)25/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H,26,27)/t18-,20-,21+/m0/s1
InChIKeyHTNRNCAEPHXWJM-SESVDKBCSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-Dihydro-1H-phenalen-1-ylmethyl)-acetamide
CID 10752506
N-(2,3-Dihydro-1H-phenalen-1-ylmethyl)-butyramide
CID 44353165
N-[[(1R,2R)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]propanamide
CID 137637541
N-[[(1S,2R)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]propanamide
CID 137648419
N-(3-phenylpropyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51354594
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]prop-2-enamide
CID 127048550
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]acetamide
CID 92233645
1-(4,4-difluoro-1-naphthalen-2-ylcyclohexyl)-N-methylmethanamine
CID 69305890
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]butanamide
CID 127048548
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]prop-2-ynamide
CID 127049535
(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-N-(2-phenylethyl)pent-2-enamide
CID 137643256
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-ethylurea
CID 155549764

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide (CID 138522059) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C(F)(F)F)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is HTNRNCAEPHXWJM-SESVDKBCSA-N. The full InChI is InChI=1S/C22H30F3NO/c1-14(2)15-6-8-17-16(12-15)7-9-18-20(3,10-5-11-21(17,18)4)13-26-19(27)22(23,24)25/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H,26,27)/t18-,20-,21+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 381.48 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138522059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).