N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine

C31H29ClF5N3 — CID 169241083

IUPACN-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine
SMILESCc1nc2c(C)cc(CNCC(c3nc(-c4ccc(F)cc4)c4c(c3F)C(C)(C)CC4)C(F)(F)F)cc2cc1Cl
InChIInChI=1S/C31H29ClF5N3/c1-16-11-18(12-20-13-24(32)17(2)39-27(16)20)14-38-15-23(31(35,36)37)29-26(34)25-22(9-10-30(25,3)4)28(40-29)19-5-7-21(33)8-6-19/h5-8,11-13,23,38H,9-10,14-15H2,1-4H3
InChIKeyOANJJSYPVPYNKF-UHFFFAOYSA-N
MW574.04 g/mol
LogP8.50
Rot. Bonds6

About N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine

N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine (PubChem CID 169241083) has the molecular formula C31H29ClF5N3 and a molecular weight of 574.04 g/mol. Its IUPAC name is N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine
PubChem CID169241083
Molecular FormulaC31H29ClF5N3
Molecular Weight574.04 g/mol
Exact Mass573.20
IUPAC NameN-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine
SMILESCc1nc2c(C)cc(CNCC(c3nc(-c4ccc(F)cc4)c4c(c3F)C(C)(C)CC4)C(F)(F)F)cc2cc1Cl
InChIInChI=1S/C31H29ClF5N3/c1-16-11-18(12-20-13-24(32)17(2)39-27(16)20)14-38-15-23(31(35,36)37)29-26(34)25-22(9-10-30(25,3)4)28(40-29)19-5-7-21(33)8-6-19/h5-8,11-13,23,38H,9-10,14-15H2,1-4H3
InChIKeyOANJJSYPVPYNKF-UHFFFAOYSA-N
XLogP8.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine with MolForge

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Related Compounds

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US10660877, Example 50
CID 134330020
3-chloro-N-[(2-chloro-6-methyl-3-quinolyl)methyl]-4-fluoro-aniline
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N-[(2-chloro-6-methyl-3-quinolyl)methyl]-4-fluoro-aniline
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CID 22598383
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-methylquinolin-4-amine
CID 22598384
6-(3-chloro-5-methylphenyl)-2-(3-fluorophenyl)-N-methylquinolin-4-amine
CID 22598389
4-Chloro-6-[(3-piperidin-4-ylindol-1-yl)methyl]-2-(trifluoromethyl)quinoline
CID 60046794
4-[(2-Chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-3-(5-fluoro-2-methylphenyl)-3-methylpentan-1-amine
CID 87574942
2-Chloro-7,8-difluoro-4-[(2-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-yl)methyl]quinoline
CID 87600349
N-[(2-chloroquinolin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylpentan-2-amine
CID 87668854
6-(2-Chloroquinolin-4-yl)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methylhexan-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine?
The IUPAC name of N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine (CID 169241083) is N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine is Cc1nc2c(C)cc(CNCC(c3nc(-c4ccc(F)cc4)c4c(c3F)C(C)(C)CC4)C(F)(F)F)cc2cc1Cl.
What is the InChIKey of N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine?
The InChIKey is OANJJSYPVPYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF5N3/c1-16-11-18(12-20-13-24(32)17(2)39-27(16)20)14-38-15-23(31(35,36)37)29-26(34)25-22(9-10-30(25,3)4)28(40-29)19-5-7-21(33)8-6-19/h5-8,11-13,23,38H,9-10,14-15H2,1-4H3.
What are the key properties of N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine?
N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine has a molecular weight of 574.04 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine is sourced from PubChem (CID 169241083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).