acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine

C49H68F3N5O2 — CID 142065877

IUPACacetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine
SMILESC#C.C#C.C=CNCC(F)(F)F.CC.CCCCc1ccccc1C.Cc1ccc(C2=CC=C(CN3CCN(CC(O)CC(Cc4ccccc4)C(N)=O)CC3)C2)nc1
InChIInChI=1S/C28H36N4O2.C11H16.C4H6F3N.C2H6.2C2H2/c1-21-7-10-27(30-18-21)24-9-8-23(16-24)19-31-11-13-32(14-12-31)20-26(33)17-25(28(29)34)15-22-5-3-2-4-6-22;1-3-4-8-11-9-6-5-7-10(11)2;1-2-8-3-4(5,6)7;3*1-2/h2-10,18,25-26,33H,11-17,19-20H2,1H3,(H2,29,34);5-7,9H,3-4,8H2,1-2H3;2,8H,1,3H2;1-2H3;2*1-2H
InChIKeyAGOTVLBIXBWQEM-UHFFFAOYSA-N
MW816.11 g/mol
LogP8.96
Rot. Bonds15

About acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine

acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine (PubChem CID 142065877) has the molecular formula C49H68F3N5O2 and a molecular weight of 816.11 g/mol. Its IUPAC name is acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Nameacetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine
PubChem CID142065877
Molecular FormulaC49H68F3N5O2
Molecular Weight816.11 g/mol
Exact Mass815.53
IUPAC Nameacetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine
SMILESC#C.C#C.C=CNCC(F)(F)F.CC.CCCCc1ccccc1C.Cc1ccc(C2=CC=C(CN3CCN(CC(O)CC(Cc4ccccc4)C(N)=O)CC3)C2)nc1
InChIInChI=1S/C28H36N4O2.C11H16.C4H6F3N.C2H6.2C2H2/c1-21-7-10-27(30-18-21)24-9-8-23(16-24)19-31-11-13-32(14-12-31)20-26(33)17-25(28(29)34)15-22-5-3-2-4-6-22;1-3-4-8-11-9-6-5-7-10(11)2;1-2-8-3-4(5,6)7;3*1-2/h2-10,18,25-26,33H,11-17,19-20H2,1H3,(H2,29,34);5-7,9H,3-4,8H2,1-2H3;2,8H,1,3H2;1-2H3;2*1-2H
InChIKeyAGOTVLBIXBWQEM-UHFFFAOYSA-N
XLogP8.96
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.11
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

(3aZ,6Z)-2,3,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene;N-tert-butylformamide;ethane;2-ethyl-4-hydroxy-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentanamide;toluene
CID 142856343
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate
CID 142065820
ethane;2-[[(4S)-4-hydroxy-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]amino]acetic acid;prop-1-ene
CID 143073968
(2R)-2-benzyl-5-[4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazin-1-yl]-4-hydroxypentanamide;2,3-dihydro-1H-indene;N-(2-fluoroethyl)formamide
CID 142065841
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
acetylene;3,4-dihydro-2H-chromene;2-(furo[3,2-c]pyridin-2-ylmethyl)-4-hydroxy-5-piperazin-1-ylpentanamide;N-(2,2,2-trifluoroethyl)formamide
CID 142189582
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide
CID 142189533
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751

Frequently Asked Questions

What is the IUPAC name of acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine?
The IUPAC name of acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine (CID 142065877) is acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine.
What is the SMILES notation for acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine?
The canonical SMILES for acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine is C#C.C#C.C=CNCC(F)(F)F.CC.CCCCc1ccccc1C.Cc1ccc(C2=CC=C(CN3CCN(CC(O)CC(Cc4ccccc4)C(N)=O)CC3)C2)nc1.
What is the InChIKey of acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine?
The InChIKey is AGOTVLBIXBWQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2.C11H16.C4H6F3N.C2H6.2C2H2/c1-21-7-10-27(30-18-21)24-9-8-23(16-24)19-31-11-13-32(14-12-31)20-26(33)17-25(28(29)34)15-22-5-3-2-4-6-22;1-3-4-8-11-9-6-5-7-10(11)2;1-2-8-3-4(5,6)7;3*1-2/h2-10,18,25-26,33H,11-17,19-20H2,1H3,(H2,29,34);5-7,9H,3-4,8H2,1-2H3;2,8H,1,3H2;1-2H3;2*1-2H.
What are the key properties of acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine?
acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine has a molecular weight of 816.11 g/mol, XLogP of 8.96, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-benzyl-4-hydroxy-5-[4-[[4-(5-methyl-2-pyridinyl)cyclopenta-1,3-dien-1-yl]methyl]piperazin-1-yl]pentanamide;1-butyl-2-methylbenzene;ethane;N-ethenyl-2,2,2-trifluoroethanamine is sourced from PubChem (CID 142065877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).