1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C30H33F3N4O — CID 52932797

IUPAC1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cn2)C[C@H]1C
InChIInChI=1S/C30H33F3N4O/c1-20-16-27(35-29-13-11-25(18-34-29)30(31,32)33)26-17-24(10-12-28(26)37(20)21(2)38)23-8-6-22(7-9-23)19-36-14-4-3-5-15-36/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35)/t20-,27+/m1/s1
InChIKeyRQVBBDVNUPTWLK-HRFSGMKKSA-N
MW522.62 g/mol
LogP7.05
Rot. Bonds5

About 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 52932797) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID52932797
Molecular FormulaC30H33F3N4O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cn2)C[C@H]1C
InChIInChI=1S/C30H33F3N4O/c1-20-16-27(35-29-13-11-25(18-34-29)30(31,32)33)26-17-24(10-12-28(26)37(20)21(2)38)23-8-6-22(7-9-23)19-36-14-4-3-5-15-36/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35)/t20-,27+/m1/s1
InChIKeyRQVBBDVNUPTWLK-HRFSGMKKSA-N
XLogP7.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 52932797) is 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cn2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RQVBBDVNUPTWLK-HRFSGMKKSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-20-16-27(35-29-13-11-25(18-34-29)30(31,32)33)26-17-24(10-12-28(26)37(20)21(2)38)23-8-6-22(7-9-23)19-36-14-4-3-5-15-36/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35)/t20-,27+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 522.62 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 52932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).