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

C54H74F6N8O6 — CID 159319266

IUPAC1-[(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
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@@H](N3CCNC3=O)C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](N3CCNC3=O)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/2C27H37F3N4O3/c2*1-17(2)26(8-5-21(14-26)32-20-6-11-37-12-7-20)24(35)33-15-18-13-19(27(28,29)30)3-4-22(18)23(16-33)34-10-9-31-25(34)36/h2*3-4,13,17,20-21,23,32H,5-12,14-16H2,1-2H3,(H,31,36)/t21-,23+,26+;21-,23-,26+/m11/s1
InChIKeyLDNUEBCANUALDA-HWGOFNNRSA-N
MW1045.22 g/mol
LogP8.15
Rot. Bonds10

About 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

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 (PubChem CID 159319266) has the molecular formula C54H74F6N8O6 and a molecular weight of 1045.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159319266
Molecular FormulaC54H74F6N8O6
Molecular Weight1045.22 g/mol
Exact Mass1044.56
IUPAC Name1-[(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
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@@H](N3CCNC3=O)C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](N3CCNC3=O)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/2C27H37F3N4O3/c2*1-17(2)26(8-5-21(14-26)32-20-6-11-37-12-7-20)24(35)33-15-18-13-19(27(28,29)30)3-4-22(18)23(16-33)34-10-9-31-25(34)36/h2*3-4,13,17,20-21,23,32H,5-12,14-16H2,1-2H3,(H,31,36)/t21-,23+,26+;21-,23-,26+/m11/s1
InChIKeyLDNUEBCANUALDA-HWGOFNNRSA-N
XLogP8.15
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.22
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[(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
[(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
[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142976732
[(1R,3S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone
CID 10252635
[1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826961
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000
[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
2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 58629619
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 142826873
[3-(oxolan-3-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 74072655
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@@H](N3CCNC3=O)C2)CC[C@@H](NC2CCOCC2)C1.CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3[C@H](N3CCNC3=O)C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of 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?
The InChIKey is LDNUEBCANUALDA-HWGOFNNRSA-N. The full InChI is InChI=1S/2C27H37F3N4O3/c2*1-17(2)26(8-5-21(14-26)32-20-6-11-37-12-7-20)24(35)33-15-18-13-19(27(28,29)30)3-4-22(18)23(16-33)34-10-9-31-25(34)36/h2*3-4,13,17,20-21,23,32H,5-12,14-16H2,1-2H3,(H,31,36)/t21-,23+,26+;21-,23-,26+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1045.22 g/mol, XLogP of 8.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159319266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).