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

C23H26F7NO2 — CID 155031867

IUPAC(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C23H26F7NO2/c24-21(22(25,26)27,23(28,29)30)13-2-8-16-12(11-13)1-7-18-17(16)9-10-19(18)20(33)31-14-3-5-15(32)6-4-14/h2,8,11,14-15,17-19,32H,1,3-7,9-10H2,(H,31,33)/t14?,15?,17?,18?,19-/m1/s1
InChIKeyKJNGOZJZJGMYQB-HYRXFYMQSA-N
MW481.45 g/mol
LogP5.45
Rot. Bonds3

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

(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 155031867) has the molecular formula C23H26F7NO2 and a molecular weight of 481.45 g/mol. Its IUPAC name is (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID155031867
Molecular FormulaC23H26F7NO2
Molecular Weight481.45 g/mol
Exact Mass481.19
IUPAC Name(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C23H26F7NO2/c24-21(22(25,26)27,23(28,29)30)13-2-8-16-12(11-13)1-7-18-17(16)9-10-19(18)20(33)31-14-3-5-15(32)6-4-14/h2,8,11,14-15,17-19,32H,1,3-7,9-10H2,(H,31,33)/t14?,15?,17?,18?,19-/m1/s1
InChIKeyKJNGOZJZJGMYQB-HYRXFYMQSA-N
XLogP5.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-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)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 155031867) is (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(NC1CCC(O)CC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21.
What is the InChIKey of (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is KJNGOZJZJGMYQB-HYRXFYMQSA-N. The full InChI is InChI=1S/C23H26F7NO2/c24-21(22(25,26)27,23(28,29)30)13-2-8-16-12(11-13)1-7-18-17(16)9-10-19(18)20(33)31-14-3-5-15(32)6-4-14/h2,8,11,14-15,17-19,32H,1,3-7,9-10H2,(H,31,33)/t14?,15?,17?,18?,19-/m1/s1.
What are the key properties of (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 481.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(4-hydroxycyclohexyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 155031867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).