ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane

C27H43F3N2O2 — CID 142976905

IUPACethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
SMILESCC.CC1COCCC1NC1CCC(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.CCC
InChIInChI=1S/C22H29F3N2O2.C3H8.C2H6/c1-14-13-29-9-7-20(14)26-19-5-3-16(11-19)21(28)27-8-6-15-2-4-18(22(23,24)25)10-17(15)12-27;1-3-2;1-2/h2,4,10,14,16,19-20,26H,3,5-9,11-13H2,1H3;3H2,1-2H3;1-2H3
InChIKeyDVCHSWVLXKGEMI-UHFFFAOYSA-N
MW484.65 g/mol
LogP6.22
Rot. Bonds3

About ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane

ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane (PubChem CID 142976905) has the molecular formula C27H43F3N2O2 and a molecular weight of 484.65 g/mol. Its IUPAC name is ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane.

Molecular Properties

Compound Nameethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
PubChem CID142976905
Molecular FormulaC27H43F3N2O2
Molecular Weight484.65 g/mol
Exact Mass484.33
IUPAC Nameethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
SMILESCC.CC1COCCC1NC1CCC(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.CCC
InChIInChI=1S/C22H29F3N2O2.C3H8.C2H6/c1-14-13-29-9-7-20(14)26-19-5-3-16(11-19)21(28)27-8-6-15-2-4-18(22(23,24)25)10-17(15)12-27;1-3-2;1-2/h2,4,10,14,16,19-20,26H,3,5-9,11-13H2,1H3;3H2,1-2H3;1-2H3
InChIKeyDVCHSWVLXKGEMI-UHFFFAOYSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-N-(3,5-bis(trifluoro methyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44593562
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-(trifluoromethyl)tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573649
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3-ethyl tetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593563
(1S,3R)-N-(3,5-bis(trifluoromethyl)benz yl)-3-(3-fluorotetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593564
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(2-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 10323468
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 11634118
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 11641253
cis-(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 25256791
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-((tetrahydro-2H-pyran-4-yl)methylamino)cyclopentanecarboxamide
CID 44573410
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573485
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-propyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573608
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3,3-dimethyltetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44573651

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
The IUPAC name of ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane (CID 142976905) is ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane.
What is the SMILES notation for ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
The canonical SMILES for ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane is CC.CC1COCCC1NC1CCC(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.CCC.
What is the InChIKey of ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
The InChIKey is DVCHSWVLXKGEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2.C3H8.C2H6/c1-14-13-29-9-7-20(14)26-19-5-3-16(11-19)21(28)27-8-6-15-2-4-18(22(23,24)25)10-17(15)12-27;1-3-2;1-2/h2,4,10,14,16,19-20,26H,3,5-9,11-13H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane has a molecular weight of 484.65 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane is sourced from PubChem (CID 142976905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).