acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene

C34H45ClFN5O3 — CID 143513172

IUPACacetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene
SMILESC#C.CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1.CCc1ccc(Cl)cc1C
InChIInChI=1S/C23H32FN5O3.C9H11Cl.C2H2/c1-23(2,3)32-22(31)29-14-10-26-20(16-29)21(30)28(12-4-11-27-13-9-25-17-27)15-18-5-7-19(24)8-6-18;1-3-8-4-5-9(10)6-7(8)2;1-2/h5-9,13,17,20,26H,4,10-12,14-16H2,1-3H3;4-6H,3H2,1-2H3;1-2H/t20-;;/m1../s1
InChIKeyZTUCKBFWUGWRPM-FAVHNTAZSA-N
MW626.22 g/mol
LogP6.11
Rot. Bonds8

About acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene

acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene (PubChem CID 143513172) has the molecular formula C34H45ClFN5O3 and a molecular weight of 626.22 g/mol. Its IUPAC name is acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene.

Molecular Properties

Compound Nameacetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene
PubChem CID143513172
Molecular FormulaC34H45ClFN5O3
Molecular Weight626.22 g/mol
Exact Mass625.32
IUPAC Nameacetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene
SMILESC#C.CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1.CCc1ccc(Cl)cc1C
InChIInChI=1S/C23H32FN5O3.C9H11Cl.C2H2/c1-23(2,3)32-22(31)29-14-10-26-20(16-29)21(30)28(12-4-11-27-13-9-25-17-27)15-18-5-7-19(24)8-6-18;1-3-8-4-5-9(10)6-7(8)2;1-2/h5-9,13,17,20,26H,4,10-12,14-16H2,1-3H3;4-6H,3H2,1-2H3;1-2H/t20-;;/m1../s1
InChIKeyZTUCKBFWUGWRPM-FAVHNTAZSA-N
XLogP6.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)piperazine-2-carboxamide
CID 59884905
tert-butyl (2R)-2-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 59884805
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 71167965
tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 67220684
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-(2-imidazol-1-ylethyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 59884579
4-chloro-N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 74250549
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide
CID 42724139
(2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
CID 59884886

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene?
The IUPAC name of acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene (CID 143513172) is acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene.
What is the SMILES notation for acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene?
The canonical SMILES for acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene is C#C.CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1.CCc1ccc(Cl)cc1C.
What is the InChIKey of acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene?
The InChIKey is ZTUCKBFWUGWRPM-FAVHNTAZSA-N. The full InChI is InChI=1S/C23H32FN5O3.C9H11Cl.C2H2/c1-23(2,3)32-22(31)29-14-10-26-20(16-29)21(30)28(12-4-11-27-13-9-25-17-27)15-18-5-7-19(24)8-6-18;1-3-8-4-5-9(10)6-7(8)2;1-2/h5-9,13,17,20,26H,4,10-12,14-16H2,1-3H3;4-6H,3H2,1-2H3;1-2H/t20-;;/m1../s1.
What are the key properties of acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene?
acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene has a molecular weight of 626.22 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl (3R)-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate;4-chloro-1-ethyl-2-methylbenzene is sourced from PubChem (CID 143513172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).