3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide

C20H26F3NO2 — CID 11728352

IUPAC3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
SMILESCc1ccc(C(O)(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO2/c1-12-5-7-13(8-6-12)19(26,20(21,22)23)16(25)24-15-11-14-9-10-18(15,4)17(14,2)3/h5-8,14-15,26H,9-11H2,1-4H3,(H,24,25)/t14-,15-,18+,19?/m1/s1
InChIKeyPBBMRTRQPNHZFJ-KDVHSSIJSA-N
MW369.43 g/mol
LogP4.08
Rot. Bonds3

About 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide

3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide (PubChem CID 11728352) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
PubChem CID11728352
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
SMILESCc1ccc(C(O)(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO2/c1-12-5-7-13(8-6-12)19(26,20(21,22)23)16(25)24-15-11-14-9-10-18(15,4)17(14,2)3/h5-8,14-15,26H,9-11H2,1-4H3,(H,24,25)/t14-,15-,18+,19?/m1/s1
InChIKeyPBBMRTRQPNHZFJ-KDVHSSIJSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
CID 102391397
1-(4-methylphenyl)-6-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 75403188
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 139210751
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 2894871
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enamide
CID 3824523
2-bromo-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 102074730
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743
4-(difluoromethylsulfonyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55335313

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide (CID 11728352) is 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide is Cc1ccc(C(O)(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide?
The InChIKey is PBBMRTRQPNHZFJ-KDVHSSIJSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-12-5-7-13(8-6-12)19(26,20(21,22)23)16(25)24-15-11-14-9-10-18(15,4)17(14,2)3/h5-8,14-15,26H,9-11H2,1-4H3,(H,24,25)/t14-,15-,18+,19?/m1/s1.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide?
3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide has a molecular weight of 369.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide is sourced from PubChem (CID 11728352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).