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

C21H23F7N2O3 — CID 134491474

IUPAC(3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C21H23F7N2O3/c22-19(20(23,24)25,21(26,27)28)11-2-4-12-10(7-11)1-3-14-13(12)5-6-15(14)29-18(33)30-8-16(31)17(32)9-30/h2,4,7,13-17,31-32H,1,3,5-6,8-9H2,(H,29,33)/t13-,14+,15+,16-,17+/m0/s1
InChIKeyLQOUNFIQRCSXLL-JZAWBGDQSA-N
MW484.41 g/mol
LogP3.53
Rot. Bonds2

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

(3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide (PubChem CID 134491474) has the molecular formula C21H23F7N2O3 and a molecular weight of 484.41 g/mol. Its IUPAC name is (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
PubChem CID134491474
Molecular FormulaC21H23F7N2O3
Molecular Weight484.41 g/mol
Exact Mass484.16
IUPAC Name(3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C21H23F7N2O3/c22-19(20(23,24)25,21(26,27)28)11-2-4-12-10(7-11)1-3-14-13(12)5-6-15(14)29-18(33)30-8-16(31)17(32)9-30/h2,4,7,13-17,31-32H,1,3,5-6,8-9H2,(H,29,33)/t13-,14+,15+,16-,17+/m0/s1
InChIKeyLQOUNFIQRCSXLL-JZAWBGDQSA-N
XLogP3.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide (CID 134491474) is (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide is O=C(N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
The InChIKey is LQOUNFIQRCSXLL-JZAWBGDQSA-N. The full InChI is InChI=1S/C21H23F7N2O3/c22-19(20(23,24)25,21(26,27)28)11-2-4-12-10(7-11)1-3-14-13(12)5-6-15(14)29-18(33)30-8-16(31)17(32)9-30/h2,4,7,13-17,31-32H,1,3,5-6,8-9H2,(H,29,33)/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
(3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide has a molecular weight of 484.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 134491474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).