(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

C21H22F7NO2 — CID 155031791

IUPAC(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
SMILESO=C(NCC1(O)CC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C21H22F7NO2/c22-19(20(23,24)25,21(26,27)28)12-2-4-13-11(9-12)1-3-15-14(13)5-6-16(15)17(30)29-10-18(31)7-8-18/h2,4,9,14-16,31H,1,3,5-8,10H2,(H,29,30)/t14?,15?,16-/m1/s1
InChIKeyCBYGXQFHZXHSKP-UYSNPLJNSA-N
MW453.40 g/mol
LogP4.67
Rot. Bonds4

About (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

(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 (PubChem CID 155031791) has the molecular formula C21H22F7NO2 and a molecular weight of 453.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155031791
Molecular FormulaC21H22F7NO2
Molecular Weight453.40 g/mol
Exact Mass453.15
IUPAC Name(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
SMILESO=C(NCC1(O)CC1)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC21
InChIInChI=1S/C21H22F7NO2/c22-19(20(23,24)25,21(26,27)28)12-2-4-13-11(9-12)1-3-15-14(13)5-6-16(15)17(30)29-10-18(31)7-8-18/h2,4,9,14-16,31H,1,3,5-8,10H2,(H,29,30)/t14?,15?,16-/m1/s1
InChIKeyCBYGXQFHZXHSKP-UYSNPLJNSA-N
XLogP4.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 155031865
[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
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
[(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
[(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
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
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 134510844
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1(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-[(1-hydroxycyclopropyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is CBYGXQFHZXHSKP-UYSNPLJNSA-N. The full InChI is InChI=1S/C21H22F7NO2/c22-19(20(23,24)25,21(26,27)28)12-2-4-13-11(9-12)1-3-15-14(13)5-6-16(15)17(30)29-10-18(31)7-8-18/h2,4,9,14-16,31H,1,3,5-8,10H2,(H,29,30)/t14?,15?,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.40 g/mol, XLogP of 4.67, 4 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-[(1-hydroxycyclopropyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 155031791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).