(3R)-N-(1-bicyclo[1.1.1]pentanyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

C22H22F7NO — CID 155031868

IUPAC(3R)-N-(1-bicyclo[1.1.1]pentanyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC12CC(C1)C2)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C22H22F7NO/c23-20(21(24,25)26,22(27,28)29)13-2-4-14-12(7-13)1-3-16-15(14)5-6-17(16)18(31)30-19-8-11(9-19)10-19/h2,4,7,11,15-17H,1,3,5-6,8-10H2,(H,30,31)/t11?,15?,16?,17-,19?/m1/s1
InChIKeySLARTXWMRFFWPN-IHKICUNLSA-N
MW449.41 g/mol
LogP5.70
Rot. Bonds3

About (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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)-N-(1-bicyclo[1.1.1]pentanyl)-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 155031868) has the molecular formula C22H22F7NO and a molecular weight of 449.41 g/mol. Its IUPAC name is (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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)-N-(1-bicyclo[1.1.1]pentanyl)-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 CID155031868
Molecular FormulaC22H22F7NO
Molecular Weight449.41 g/mol
Exact Mass449.16
IUPAC Name(3R)-N-(1-bicyclo[1.1.1]pentanyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC12CC(C1)C2)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C22H22F7NO/c23-20(21(24,25)26,22(27,28)29)13-2-4-14-12(7-13)1-3-16-15(14)5-6-17(16)18(31)30-19-8-11(9-19)10-19/h2,4,7,11,15-17H,1,3,5-6,8-10H2,(H,30,31)/t11?,15?,16?,17-,19?/m1/s1
InChIKeySLARTXWMRFFWPN-IHKICUNLSA-N
XLogP5.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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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Related Compounds

(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 155031791
(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
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 155031811
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 155031865
4-[[(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]carbamoyl]cyclohexane-1-carboxylic acid
CID 134510968
(3S)-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]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 134510918
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
CID 147854342
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 134510844
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclooctyl)methanone
CID 145184296
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclobutyl)methanone
CID 145184308
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one
CID 145184073
1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine
CID 134510912

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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)-N-(1-bicyclo[1.1.1]pentanyl)-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 155031868) is (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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)-N-(1-bicyclo[1.1.1]pentanyl)-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)-N-(1-bicyclo[1.1.1]pentanyl)-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 O=C(NC12CC(C1)C2)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21.
What is the InChIKey of (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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 SLARTXWMRFFWPN-IHKICUNLSA-N. The full InChI is InChI=1S/C22H22F7NO/c23-20(21(24,25)26,22(27,28)29)13-2-4-14-12(7-13)1-3-16-15(14)5-6-17(16)18(31)30-19-8-11(9-19)10-19/h2,4,7,11,15-17H,1,3,5-6,8-10H2,(H,30,31)/t11?,15?,16?,17-,19?/m1/s1.
What are the key properties of (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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)-N-(1-bicyclo[1.1.1]pentanyl)-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 449.41 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-bicyclo[1.1.1]pentanyl)-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 155031868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).