(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

C20H22F7NO2 — CID 134491252

IUPAC(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESC[C@@H](O)CNC(=O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C20H22F7NO2/c1-10(29)9-28-17(30)16-7-6-14-13-5-3-12(8-11(13)2-4-15(14)16)18(21,19(22,23)24)20(25,26)27/h3,5,8,10,14-16,29H,2,4,6-7,9H2,1H3,(H,28,30)/t10-,14+,15-,16-/m1/s1
InChIKeyMAZQNVPHTGPRPH-CXOGBFNASA-N
MW441.39 g/mol
LogP4.53
Rot. Bonds4

About (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491252) has the molecular formula C20H22F7NO2 and a molecular weight of 441.39 g/mol. Its IUPAC name is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491252
Molecular FormulaC20H22F7NO2
Molecular Weight441.39 g/mol
Exact Mass441.15
IUPAC Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESC[C@@H](O)CNC(=O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C20H22F7NO2/c1-10(29)9-28-17(30)16-7-6-14-13-5-3-12(8-11(13)2-4-15(14)16)18(21,19(22,23)24)20(25,26)27/h3,5,8,10,14-16,29H,2,4,6-7,9H2,1H3,(H,28,30)/t10-,14+,15-,16-/m1/s1
InChIKeyMAZQNVPHTGPRPH-CXOGBFNASA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide with MolForge

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Related Compounds

N-[3-(2-cyclohexylethylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172439207
N-[3-(cyclohexylmethylamino)-2-hydroxypropyl]-9H-fluorene-9-carboxamide
CID 172440555
N-[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172444856
N-[3-(cycloheptylmethylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172446951
N-[3-(cyclohexylmethylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172447793
N-[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]-9H-fluorene-9-carboxamide
CID 172449448
N-[3-(cyclohexylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172449840
N-[3-(cyclopropylmethylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172450045
N-[3-(cyclopropylmethylamino)-2-hydroxypropyl]-9H-fluorene-9-carboxamide
CID 172457832
N-[3-(cyclopentylmethylamino)-2-hydroxypropyl]-2-(9H-fluoren-9-yl)acetamide
CID 172459222
N-[2-hydroxy-3-(2,2,2-trifluoroethylamino)propyl]-9H-fluorene-9-carboxamide
CID 172470795
N-[3-(cyclopentylmethylamino)-2-hydroxypropyl]-9H-fluorene-9-carboxamide
CID 172471934

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491252) is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is C[C@@H](O)CNC(=O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is MAZQNVPHTGPRPH-CXOGBFNASA-N. The full InChI is InChI=1S/C20H22F7NO2/c1-10(29)9-28-17(30)16-7-6-14-13-5-3-12(8-11(13)2-4-15(14)16)18(21,19(22,23)24)20(25,26)27/h3,5,8,10,14-16,29H,2,4,6-7,9H2,1H3,(H,28,30)/t10-,14+,15-,16-/m1/s1.
What are the key properties of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 441.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).