[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone

C23H32F3N3O2 — CID 10252635

IUPAC[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone
SMILESCC(C)[C@@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3N2)CC[C@H](NC2CCOCC2)C1
InChIInChI=1S/C23H32F3N3O2/c1-15(2)22(9-5-19(14-22)27-18-7-11-31-12-8-18)21(30)29-10-6-16-3-4-17(23(24,25)26)13-20(16)28-29/h3-4,13,15,18-19,27-28H,5-12,14H2,1-2H3/t19-,22+/m0/s1
InChIKeyCRXNOKRUGUSGIT-SIKLNZKXSA-N
MW439.52 g/mol
LogP4.38
Rot. Bonds4

About [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone

[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone (PubChem CID 10252635) has the molecular formula C23H32F3N3O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone
PubChem CID10252635
Molecular FormulaC23H32F3N3O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone
SMILESCC(C)[C@@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3N2)CC[C@H](NC2CCOCC2)C1
InChIInChI=1S/C23H32F3N3O2/c1-15(2)22(9-5-19(14-22)27-18-7-11-31-12-8-18)21(30)29-10-6-16-3-4-17(23(24,25)26)13-20(16)28-29/h3-4,13,15,18-19,27-28H,5-12,14H2,1-2H3/t19-,22+/m0/s1
InChIKeyCRXNOKRUGUSGIT-SIKLNZKXSA-N
XLogP4.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone
CID 59747807
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;2-[4-(trifluoromethyl)phenyl]ethanamine
CID 157324532
[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142976732
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone
CID 142943119
1-[(4R)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one;1-[(4S)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one
CID 159319266
(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142826903
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 74072655
[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71069535
[5-(2-hydroxyethylsulfinyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 58784520

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone?
The IUPAC name of [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone (CID 10252635) is [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone.
What is the SMILES notation for [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone?
The canonical SMILES for [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone is CC(C)[C@@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3N2)CC[C@H](NC2CCOCC2)C1.
What is the InChIKey of [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone?
The InChIKey is CRXNOKRUGUSGIT-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H32F3N3O2/c1-15(2)22(9-5-19(14-22)27-18-7-11-31-12-8-18)21(30)29-10-6-16-3-4-17(23(24,25)26)13-20(16)28-29/h3-4,13,15,18-19,27-28H,5-12,14H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone?
[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone has a molecular weight of 439.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone is sourced from PubChem (CID 10252635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).