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

C22H24F7NOS — CID 155031554

IUPAC(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CCSCC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C22H24F7NOS/c23-20(21(24,25)26,22(27,28)29)13-2-4-15-12(11-13)1-3-17-16(15)5-6-18(17)19(31)30-14-7-9-32-10-8-14/h2,4,11,14,16-18H,1,3,5-10H2,(H,30,31)/t16?,17?,18-/m1/s1
InChIKeyJYXXEIQPEWCNTC-DAWZGUTISA-N
MW483.49 g/mol
LogP6.04
Rot. Bonds3

About (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 155031554) has the molecular formula C22H24F7NOS and a molecular weight of 483.49 g/mol. Its IUPAC name is (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID155031554
Molecular FormulaC22H24F7NOS
Molecular Weight483.49 g/mol
Exact Mass483.15
IUPAC Name(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CCSCC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C22H24F7NOS/c23-20(21(24,25)26,22(27,28)29)13-2-4-15-12(11-13)1-3-17-16(15)5-6-18(17)19(31)30-14-7-9-32-10-8-14/h2,4,11,14,16-18H,1,3,5-10H2,(H,30,31)/t16?,17?,18-/m1/s1
InChIKeyJYXXEIQPEWCNTC-DAWZGUTISA-N
XLogP6.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-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)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 155031554) is (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-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-(thian-4-yl)-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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(NC1CCSCC1)[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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is JYXXEIQPEWCNTC-DAWZGUTISA-N. The full InChI is InChI=1S/C22H24F7NOS/c23-20(21(24,25)26,22(27,28)29)13-2-4-15-12(11-13)1-3-17-16(15)5-6-18(17)19(31)30-14-7-9-32-10-8-14/h2,4,11,14,16-18H,1,3,5-10H2,(H,30,31)/t16?,17?,18-/m1/s1.
What are the key properties of (3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 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-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 155031554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).