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

C23H26F7NO — CID 134491278

IUPAC(3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1CCC1
InChIInChI=1S/C23H26F7NO/c1-12(13-3-2-4-13)31-20(32)19-10-9-17-16-8-6-15(11-14(16)5-7-18(17)19)21(24,22(25,26)27)23(28,29)30/h6,8,11-13,17-19H,2-5,7,9-10H2,1H3,(H,31,32)/t12-,17-,18+,19+/m0/s1
InChIKeyMHCZLGNHEYQSEN-MDVLYUJXSA-N
MW465.45 g/mol
LogP6.34
Rot. Bonds4

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

(3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491278) has the molecular formula C23H26F7NO and a molecular weight of 465.45 g/mol. Its IUPAC name is (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491278
Molecular FormulaC23H26F7NO
Molecular Weight465.45 g/mol
Exact Mass465.19
IUPAC Name(3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1CCC1
InChIInChI=1S/C23H26F7NO/c1-12(13-3-2-4-13)31-20(32)19-10-9-17-16-8-6-15(11-14(16)5-7-18(17)19)21(24,22(25,26)27)23(28,29)30/h6,8,11-13,17-19H,2-5,7,9-10H2,1H3,(H,31,32)/t12-,17-,18+,19+/m0/s1
InChIKeyMHCZLGNHEYQSEN-MDVLYUJXSA-N
XLogP6.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491278) is (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is C[C@H](NC(=O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1CCC1.
What is the InChIKey of (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is MHCZLGNHEYQSEN-MDVLYUJXSA-N. The full InChI is InChI=1S/C23H26F7NO/c1-12(13-3-2-4-13)31-20(32)19-10-9-17-16-8-6-15(11-14(16)5-7-18(17)19)21(24,22(25,26)27)23(28,29)30/h6,8,11-13,17-19H,2-5,7,9-10H2,1H3,(H,31,32)/t12-,17-,18+,19+/m0/s1.
What are the key properties of (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 465.45 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-N-[(1S)-1-cyclobutylethyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).