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

C20H19F10NO2 — CID 134491270

IUPAC(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC[C@@H](O)C(F)(F)F)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C20H19F10NO2/c21-17(19(25,26)27,20(28,29)30)10-2-4-11-9(7-10)1-3-13-12(11)5-6-14(13)16(33)31-8-15(32)18(22,23)24/h2,4,7,12-15,32H,1,3,5-6,8H2,(H,31,33)/t12-,13+,14+,15+/m0/s1
InChIKeyJYHLCQTWMUKNJO-GBJTYRQASA-N
MW495.36 g/mol
LogP5.07
Rot. Bonds4

About (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491270) has the molecular formula C20H19F10NO2 and a molecular weight of 495.36 g/mol. Its IUPAC name is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491270
Molecular FormulaC20H19F10NO2
Molecular Weight495.36 g/mol
Exact Mass495.13
IUPAC Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC[C@@H](O)C(F)(F)F)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C20H19F10NO2/c21-17(19(25,26)27,20(28,29)30)10-2-4-11-9(7-10)1-3-13-12(11)5-6-14(13)16(33)31-8-15(32)18(22,23)24/h2,4,7,12-15,32H,1,3,5-6,8H2,(H,31,33)/t12-,13+,14+,15+/m0/s1
InChIKeyJYHLCQTWMUKNJO-GBJTYRQASA-N
XLogP5.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.07
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)-3,3,3-trifluoro-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-cyclohexylethylamino)-2-hydroxypropyl]-9H-fluorene-9-carboxamide
CID 172442240
N-[3-(cycloheptylmethylamino)-2-hydroxypropyl]-9H-fluorene-9-carboxamide
CID 172443528
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

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)-3,3,3-trifluoro-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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491270) is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-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)-3,3,3-trifluoro-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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(NC[C@@H](O)C(F)(F)F)[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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is JYHLCQTWMUKNJO-GBJTYRQASA-N. The full InChI is InChI=1S/C20H19F10NO2/c21-17(19(25,26)27,20(28,29)30)10-2-4-11-9(7-10)1-3-13-12(11)5-6-14(13)16(33)31-8-15(32)18(22,23)24/h2,4,7,12-15,32H,1,3,5-6,8H2,(H,31,33)/t12-,13+,14+,15+/m0/s1.
What are the key properties of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-3,3,3-trifluoro-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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 495.36 g/mol, XLogP of 5.07, 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)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).