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

C29H35F3N4O3 — CID 59150592

IUPACN-[(4S)-1-(oxepan-4-yl)-4-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1=O)NC1CN(C2CCCOCC2)C[C@@H]1CCc1ccccn1
InChIInChI=1S/C29H35F3N4O3/c30-29(31,32)22-8-6-20-10-13-35(28(38)25(20)16-22)19-27(37)34-26-18-36(24-5-3-14-39-15-11-24)17-21(26)7-9-23-4-1-2-12-33-23/h1-2,4,6,8,12,16,21,24,26H,3,5,7,9-11,13-15,17-19H2,(H,34,37)/t21-,24?,26?/m0/s1
InChIKeyPRIWLXKGFAGKOE-YFPLAWBCSA-N
MW544.62 g/mol
LogP3.72
Rot. Bonds7

About 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

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 (PubChem CID 59150592) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4S)-1-(oxepan-4-yl)-4-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
PubChem CID59150592
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC NameN-[(4S)-1-(oxepan-4-yl)-4-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-2-[1-oxo-7-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccc(C(F)(F)F)cc2C1=O)NC1CN(C2CCCOCC2)C[C@@H]1CCc1ccccn1
InChIInChI=1S/C29H35F3N4O3/c30-29(31,32)22-8-6-20-10-13-35(28(38)25(20)16-22)19-27(37)34-26-18-36(24-5-3-14-39-15-11-24)17-21(26)7-9-23-4-1-2-12-33-23/h1-2,4,6,8,12,16,21,24,26H,3,5,7,9-11,13-15,17-19H2,(H,34,37)/t21-,24?,26?/m0/s1
InChIKeyPRIWLXKGFAGKOE-YFPLAWBCSA-N
XLogP3.72
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[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
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
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
2-pyridin-2-yl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 58834511
3-pyridin-2-yl-N-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide
CID 95246047
2-pyridin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]acetamide
CID 70797932
1-(oxan-4-yl)-N-(3-pyridin-2-ylpropyl)piperidine-4-carboxamide
CID 118760765
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-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-pyridin-2-ylpropanamide
CID 45214329
2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]acetamide
CID 91771200
3-(3-oxo-1H-isoindol-2-yl)-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]propanamide
CID 91764386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCc2ccc(C(F)(F)F)cc2C1=O)NC1CN(C2CCCOCC2)C[C@@H]1CCc1ccccn1.
What is the InChIKey of 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?
The InChIKey is PRIWLXKGFAGKOE-YFPLAWBCSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c30-29(31,32)22-8-6-20-10-13-35(28(38)25(20)16-22)19-27(37)34-26-18-36(24-5-3-14-39-15-11-24)17-21(26)7-9-23-4-1-2-12-33-23/h1-2,4,6,8,12,16,21,24,26H,3,5,7,9-11,13-15,17-19H2,(H,34,37)/t21-,24?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59150592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).