2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

C25H34F3N3O3 — CID 10005427

IUPAC2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3C(N)=O)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H34F3N3O3/c1-15(2)24(7-3-19(13-24)30-18-5-9-34-10-6-18)23(33)31-8-4-20-16(14-31)11-17(25(26,27)28)12-21(20)22(29)32/h11-12,15,18-19,30H,3-10,13-14H2,1-2H3,(H2,29,32)/t19-,24+/m1/s1
InChIKeyLVNFKTRTHATBOE-DVECYGJZSA-N
MW481.56 g/mol
LogP3.65
Rot. Bonds5

About 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 10005427) has the molecular formula C25H34F3N3O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID10005427
Molecular FormulaC25H34F3N3O3
Molecular Weight481.56 g/mol
Exact Mass481.26
IUPAC Name2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3C(N)=O)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H34F3N3O3/c1-15(2)24(7-3-19(13-24)30-18-5-9-34-10-6-18)23(33)31-8-4-20-16(14-31)11-17(25(26,27)28)12-21(20)22(29)32/h11-12,15,18-19,30H,3-10,13-14H2,1-2H3,(H2,29,32)/t19-,24+/m1/s1
InChIKeyLVNFKTRTHATBOE-DVECYGJZSA-N
XLogP3.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 10005427) is 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3C(N)=O)C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is LVNFKTRTHATBOE-DVECYGJZSA-N. The full InChI is InChI=1S/C25H34F3N3O3/c1-15(2)24(7-3-19(13-24)30-18-5-9-34-10-6-18)23(33)31-8-4-20-16(14-31)11-17(25(26,27)28)12-21(20)22(29)32/h11-12,15,18-19,30H,3-10,13-14H2,1-2H3,(H2,29,32)/t19-,24+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 10005427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).