(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide

C26H36F3N3O2 — CID 162599182

IUPAC(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
SMILESCCC1=C(NC(=O)[C@@H]2CC(NC3CCOCC3)CC2C(C)C)c2cc(C(F)(F)F)ccc2NC1
InChIInChI=1S/C26H36F3N3O2/c1-4-16-14-30-23-6-5-17(26(27,28)29)11-22(23)24(16)32-25(33)21-13-19(12-20(21)15(2)3)31-18-7-9-34-10-8-18/h5-6,11,15,18-21,30-31H,4,7-10,12-14H2,1-3H3,(H,32,33)/t19?,20?,21-/m1/s1
InChIKeyUQMBEWWBSSUDTH-XVAXZDLZSA-N
MW479.59 g/mol
LogP5.19
Rot. Bonds6

About (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide

(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 162599182) has the molecular formula C26H36F3N3O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
PubChem CID162599182
Molecular FormulaC26H36F3N3O2
Molecular Weight479.59 g/mol
Exact Mass479.28
IUPAC Name(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide
SMILESCCC1=C(NC(=O)[C@@H]2CC(NC3CCOCC3)CC2C(C)C)c2cc(C(F)(F)F)ccc2NC1
InChIInChI=1S/C26H36F3N3O2/c1-4-16-14-30-23-6-5-17(26(27,28)29)11-22(23)24(16)32-25(33)21-13-19(12-20(21)15(2)3)31-18-7-9-34-10-8-18/h5-6,11,15,18-21,30-31H,4,7-10,12-14H2,1-3H3,(H,32,33)/t19?,20?,21-/m1/s1
InChIKeyUQMBEWWBSSUDTH-XVAXZDLZSA-N
XLogP5.19
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide (CID 162599182) is (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide is CCC1=C(NC(=O)[C@@H]2CC(NC3CCOCC3)CC2C(C)C)c2cc(C(F)(F)F)ccc2NC1.
What is the InChIKey of (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is UQMBEWWBSSUDTH-XVAXZDLZSA-N. The full InChI is InChI=1S/C26H36F3N3O2/c1-4-16-14-30-23-6-5-17(26(27,28)29)11-22(23)24(16)32-25(33)21-13-19(12-20(21)15(2)3)31-18-7-9-34-10-8-18/h5-6,11,15,18-21,30-31H,4,7-10,12-14H2,1-3H3,(H,32,33)/t19?,20?,21-/m1/s1.
What are the key properties of (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide?
(1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3-ethyl-6-(trifluoromethyl)-1,2-dihydroquinolin-4-yl]-4-(oxan-4-ylamino)-2-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 162599182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).