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

C25H33F3N2O4 — CID 10005468

IUPAC2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)O)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H33F3N2O4/c1-15(2)24(8-5-19(12-24)29-18-6-9-34-10-7-18)23(33)30-13-16-11-17(25(26,27)28)3-4-20(16)21(14-30)22(31)32/h3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3,(H,31,32)/t19-,21?,24+/m1/s1
InChIKeyPEGMQKXKZSTHRS-NZAJDZSASA-N
MW482.54 g/mol
LogP4.18
Rot. Bonds5

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

2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 10005468) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID10005468
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)O)C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C25H33F3N2O4/c1-15(2)24(8-5-19(12-24)29-18-6-9-34-10-7-18)23(33)30-13-16-11-17(25(26,27)28)3-4-20(16)21(14-30)22(31)32/h3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3,(H,31,32)/t19-,21?,24+/m1/s1
InChIKeyPEGMQKXKZSTHRS-NZAJDZSASA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.18
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-4-carboxylic acid?
The IUPAC name of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 10005468) is 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C)[C@]1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)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-4-carboxylic acid?
The InChIKey is PEGMQKXKZSTHRS-NZAJDZSASA-N. The full InChI is InChI=1S/C25H33F3N2O4/c1-15(2)24(8-5-19(12-24)29-18-6-9-34-10-7-18)23(33)30-13-16-11-17(25(26,27)28)3-4-20(16)21(14-30)22(31)32/h3-4,11,15,18-19,21,29H,5-10,12-14H2,1-2H3,(H,31,32)/t19-,21?,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-4-carboxylic acid?
2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 4.18, 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-4-carboxylic acid is sourced from PubChem (CID 10005468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).