N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C29H36F3N3O4 — CID 72541342

IUPACN-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC1CN(C2CCCOCC2)CC1OC1CCc2ccoc21
InChIInChI=1S/C29H36F3N3O4/c30-29(31,32)22-5-3-19-7-10-34(15-21(19)14-22)18-27(36)33-24-16-35(23-2-1-11-37-12-9-23)17-26(24)39-25-6-4-20-8-13-38-28(20)25/h3,5,8,13-14,23-26H,1-2,4,6-7,9-12,15-18H2,(H,33,36)
InChIKeyKNVILDMKGPEFDH-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.10
Rot. Bonds6

About N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 72541342) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID72541342
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC NameN-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC1CN(C2CCCOCC2)CC1OC1CCc2ccoc21
InChIInChI=1S/C29H36F3N3O4/c30-29(31,32)22-5-3-19-7-10-34(15-21(19)14-22)18-27(36)33-24-16-35(23-2-1-11-37-12-9-23)17-26(24)39-25-6-4-20-8-13-38-28(20)25/h3,5,8,13-14,23-26H,1-2,4,6-7,9-12,15-18H2,(H,33,36)
InChIKeyKNVILDMKGPEFDH-UHFFFAOYSA-N
XLogP4.10
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 59150694
N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide
CID 59150681
N-[(Z)-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide
CID 162583099
N-[(4S)-1-(oxepan-4-yl)-4-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
CID 59150592
1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
CID 158348902
N-[(4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 143453431
1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
CID 159881461
N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 143453581
(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 71069561
3-cyclobutyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161977
2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 70983436
1-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine
CID 19915673

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 72541342) is N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccc(C(F)(F)F)cc2C1)NC1CN(C2CCCOCC2)CC1OC1CCc2ccoc21.
What is the InChIKey of N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is KNVILDMKGPEFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c30-29(31,32)22-5-3-19-7-10-34(15-21(19)14-22)18-27(36)33-24-16-35(23-2-1-11-37-12-9-23)17-26(24)39-25-6-4-20-8-13-38-28(20)25/h3,5,8,13-14,23-26H,1-2,4,6-7,9-12,15-18H2,(H,33,36).
What are the key properties of N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 547.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dihydro-4H-cyclopenta[b]furan-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 72541342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).