tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine

C42H65BrCl2F2N8O4 — CID 161372712

IUPACtert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cnc(Cl)c(Br)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.FC1CCNCC1
InChIInChI=1S/C21H32ClFN4O2.C16H23BrClN3O2.C5H10FN/c1-15-13-27(20(28)29-21(2,3)4)10-9-26(15)14-16-11-18(19(22)24-12-16)25-7-5-17(23)6-8-25;1-11-9-21(15(22)23-16(2,3)4)6-5-20(11)10-12-7-13(17)14(18)19-8-12;6-5-1-3-7-4-2-5/h11-12,15,17H,5-10,13-14H2,1-4H3;7-8,11H,5-6,9-10H2,1-4H3;5,7H,1-4H2/t15-;11-;/m00./s1
InChIKeyVQRDNNLCHHXFIT-IPTOZVTRSA-N
MW934.84 g/mol
LogP8.76
Rot. Bonds5

About tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine

tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine (PubChem CID 161372712) has the molecular formula C42H65BrCl2F2N8O4 and a molecular weight of 934.84 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine
PubChem CID161372712
Molecular FormulaC42H65BrCl2F2N8O4
Molecular Weight934.84 g/mol
Exact Mass932.37
IUPAC Nametert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cnc(Cl)c(Br)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.FC1CCNCC1
InChIInChI=1S/C21H32ClFN4O2.C16H23BrClN3O2.C5H10FN/c1-15-13-27(20(28)29-21(2,3)4)10-9-26(15)14-16-11-18(19(22)24-12-16)25-7-5-17(23)6-8-25;1-11-9-21(15(22)23-16(2,3)4)6-5-20(11)10-12-7-13(17)14(18)19-8-12;6-5-1-3-7-4-2-5/h11-12,15,17H,5-10,13-14H2,1-4H3;7-8,11H,5-6,9-10H2,1-4H3;5,7H,1-4H2/t15-;11-;/m00./s1
InChIKeyVQRDNNLCHHXFIT-IPTOZVTRSA-N
XLogP8.76
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.84
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387986
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
4-[[5-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459086
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 159017374
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine?
The IUPAC name of tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine (CID 161372712) is tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine.
What is the SMILES notation for tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine?
The canonical SMILES for tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cnc(Cl)c(Br)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.FC1CCNCC1.
What is the InChIKey of tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine?
The InChIKey is VQRDNNLCHHXFIT-IPTOZVTRSA-N. The full InChI is InChI=1S/C21H32ClFN4O2.C16H23BrClN3O2.C5H10FN/c1-15-13-27(20(28)29-21(2,3)4)10-9-26(15)14-16-11-18(19(22)24-12-16)25-7-5-17(23)6-8-25;1-11-9-21(15(22)23-16(2,3)4)6-5-20(11)10-12-7-13(17)14(18)19-8-12;6-5-1-3-7-4-2-5/h11-12,15,17H,5-10,13-14H2,1-4H3;7-8,11H,5-6,9-10H2,1-4H3;5,7H,1-4H2/t15-;11-;/m00./s1.
What are the key properties of tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine?
tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine has a molecular weight of 934.84 g/mol, XLogP of 8.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(5-bromo-6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carboxylate;4-fluoropiperidine is sourced from PubChem (CID 161372712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).