[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone

C32H38F3N5O2 — CID 11657144

IUPAC[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
SMILESCCO[C@@H]1Cc2cc(C(F)(F)F)ccc2C1N1CCN(C2(C)CCN(C(=O)c3ccnc4ncccc34)CC2)C[C@@H]1C
InChIInChI=1S/C32H38F3N5O2/c1-4-42-27-19-22-18-23(32(33,34)35)7-8-24(22)28(27)40-17-16-39(20-21(40)2)31(3)10-14-38(15-11-31)30(41)26-9-13-37-29-25(26)6-5-12-36-29/h5-9,12-13,18,21,27-28H,4,10-11,14-17,19-20H2,1-3H3/t21-,27+,28?/m0/s1
InChIKeyOCRNBDOWFXJDPY-HJFLGKQXSA-N
MW581.68 g/mol
LogP5.35
Rot. Bonds5

About [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone

[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone (PubChem CID 11657144) has the molecular formula C32H38F3N5O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
PubChem CID11657144
Molecular FormulaC32H38F3N5O2
Molecular Weight581.68 g/mol
Exact Mass581.30
IUPAC Name[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
SMILESCCO[C@@H]1Cc2cc(C(F)(F)F)ccc2C1N1CCN(C2(C)CCN(C(=O)c3ccnc4ncccc34)CC2)C[C@@H]1C
InChIInChI=1S/C32H38F3N5O2/c1-4-42-27-19-22-18-23(32(33,34)35)7-8-24(22)28(27)40-17-16-39(20-21(40)2)31(3)10-14-38(15-11-31)30(41)26-9-13-37-29-25(26)6-5-12-36-29/h5-9,12-13,18,21,27-28H,4,10-11,14-17,19-20H2,1-3H3/t21-,27+,28?/m0/s1
InChIKeyOCRNBDOWFXJDPY-HJFLGKQXSA-N
XLogP5.35
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
CID 73003077
cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 68776291
[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 68742385
[(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 46882074
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
(4-ethoxypiperidin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 55976721
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 90083386
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2466508
[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 59824017
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3R)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 143284348
[4-[4-[1-(4-bromophenyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloroquinolin-4-yl)methanone
CID 11388004
1-(4-methoxy-4-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 154783927

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?
The IUPAC name of [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone (CID 11657144) is [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone.
What is the SMILES notation for [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?
The canonical SMILES for [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone is CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2C1N1CCN(C2(C)CCN(C(=O)c3ccnc4ncccc34)CC2)C[C@@H]1C.
What is the InChIKey of [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?
The InChIKey is OCRNBDOWFXJDPY-HJFLGKQXSA-N. The full InChI is InChI=1S/C32H38F3N5O2/c1-4-42-27-19-22-18-23(32(33,34)35)7-8-24(22)28(27)40-17-16-39(20-21(40)2)31(3)10-14-38(15-11-31)30(41)26-9-13-37-29-25(26)6-5-12-36-29/h5-9,12-13,18,21,27-28H,4,10-11,14-17,19-20H2,1-3H3/t21-,27+,28?/m0/s1.
What are the key properties of [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?
[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone has a molecular weight of 581.68 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone is sourced from PubChem (CID 11657144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).