formic acid;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

C31H35F3N4O3 — CID 52932796

IUPACformic acid;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
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cn2)C[C@H]1C.O=CO
InChIInChI=1S/C30H33F3N4O.CH2O2/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;2-1-3/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35);1H,(H,2,3)/t20-,27+;/m1./s1
InChIKeyQEWRAPJADLSJMF-BCKHYTPRSA-N
MW568.64 g/mol
LogP6.75
Rot. Bonds5

About formic acid;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

formic acid;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 52932796) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is formic acid;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 Nameformic acid;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 CID52932796
Molecular FormulaC31H35F3N4O3
Molecular Weight568.64 g/mol
Exact Mass568.27
IUPAC Nameformic acid;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
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccc(C(F)(F)F)cn2)C[C@H]1C.O=CO
InChIInChI=1S/C30H33F3N4O.CH2O2/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;2-1-3/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35);1H,(H,2,3)/t20-,27+;/m1./s1
InChIKeyQEWRAPJADLSJMF-BCKHYTPRSA-N
XLogP6.75
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;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 formic acid;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 52932796) is formic acid;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 formic acid;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 formic acid;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.O=CO.
What is the InChIKey of formic acid;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 QEWRAPJADLSJMF-BCKHYTPRSA-N. The full InChI is InChI=1S/C30H33F3N4O.CH2O2/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;2-1-3/h6-13,17-18,20,27H,3-5,14-16,19H2,1-2H3,(H,34,35);1H,(H,2,3)/t20-,27+;/m1./s1.
What are the key properties of formic acid;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?
formic acid;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 568.64 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 52932796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).