4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid

C25H33F3N2O4 — CID 10050930

IUPAC4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid
SMILESO=C(O)CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H33F3N2O4/c26-25(27,28)19-4-3-17-6-11-30(16-18(17)14-19)23(33)24(9-1-2-22(31)32)10-5-21(15-24)29-20-7-12-34-13-8-20/h3-4,14,20-21,29H,1-2,5-13,15-16H2,(H,31,32)/t21-,24+/m1/s1
InChIKeySVLFAGVDRJPBMB-QPPBQGQZSA-N
MW482.54 g/mol
LogP4.15
Rot. Bonds7

About 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid

4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid (PubChem CID 10050930) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid
PubChem CID10050930
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid
SMILESO=C(O)CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H33F3N2O4/c26-25(27,28)19-4-3-17-6-11-30(16-18(17)14-19)23(33)24(9-1-2-22(31)32)10-5-21(15-24)29-20-7-12-34-13-8-20/h3-4,14,20-21,29H,1-2,5-13,15-16H2,(H,31,32)/t21-,24+/m1/s1
InChIKeySVLFAGVDRJPBMB-QPPBQGQZSA-N
XLogP4.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid?
The IUPAC name of 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid (CID 10050930) is 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid.
What is the SMILES notation for 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid?
The canonical SMILES for 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid is O=C(O)CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid?
The InChIKey is SVLFAGVDRJPBMB-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H33F3N2O4/c26-25(27,28)19-4-3-17-6-11-30(16-18(17)14-19)23(33)24(9-1-2-22(31)32)10-5-21(15-24)29-20-7-12-34-13-8-20/h3-4,14,20-21,29H,1-2,5-13,15-16H2,(H,31,32)/t21-,24+/m1/s1.
What are the key properties of 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid?
4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid is sourced from PubChem (CID 10050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).