acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one

C22H28ClF4N3O2 — CID 143443359

IUPACacetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
SMILESC#C.CCN(CCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1)/N=C(\CCl)C(F)(F)F
InChIInChI=1S/C20H26ClF4N3O2.C2H2/c1-2-28(26-17(14-21)20(23,24)25)10-7-18(29)27-11-8-19(30,9-12-27)13-15-3-5-16(22)6-4-15;1-2/h3-6,30H,2,7-14H2,1H3;1-2H/b26-17+;
InChIKeyDBALQCFRAXZSTM-VOGLITBBSA-N
MW477.93 g/mol
LogP3.84
Rot. Bonds8

About acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one

acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 143443359) has the molecular formula C22H28ClF4N3O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Nameacetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID143443359
Molecular FormulaC22H28ClF4N3O2
Molecular Weight477.93 g/mol
Exact Mass477.18
IUPAC Nameacetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
SMILESC#C.CCN(CCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1)/N=C(\CCl)C(F)(F)F
InChIInChI=1S/C20H26ClF4N3O2.C2H2/c1-2-28(26-17(14-21)20(23,24)25)10-7-18(29)27-11-8-19(30,9-12-27)13-15-3-5-16(22)6-4-15;1-2/h3-6,30H,2,7-14H2,1H3;1-2H/b26-17+;
InChIKeyDBALQCFRAXZSTM-VOGLITBBSA-N
XLogP3.84
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
CID 143061787
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 136532750
1-[1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]cyclopropyl]ethanone
CID 131961692
[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(3-pyridin-4-ylpyrazin-2-yl)methanone
CID 89491755
4-[(4-fluorophenyl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 60895688
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 167941877
[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126818993
5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 154806992
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678169
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 143402972
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one (CID 143443359) is acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one is C#C.CCN(CCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1)/N=C(\CCl)C(F)(F)F.
What is the InChIKey of acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is DBALQCFRAXZSTM-VOGLITBBSA-N. The full InChI is InChI=1S/C20H26ClF4N3O2.C2H2/c1-2-28(26-17(14-21)20(23,24)25)10-7-18(29)27-11-8-19(30,9-12-27)13-15-3-5-16(22)6-4-15;1-2/h3-6,30H,2,7-14H2,1H3;1-2H/b26-17+;.
What are the key properties of acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 477.93 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 143443359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).