benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

C21H21Cl3N6O3 — CID 86647402

IUPACbenzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2n2cc(Cl)nn2)c(Cl)c1Cl
InChIInChI=1S/C21H21Cl3N6O3/c1-12-17(23)18(24)19(25-12)20(31)26-14-7-8-29(9-15(14)30-10-16(22)27-28-30)21(32)33-11-13-5-3-2-4-6-13/h2-6,10,14-15,25H,7-9,11H2,1H3,(H,26,31)/t14-,15+/m1/s1
InChIKeyMCKWXVHNCGPQJN-CABCVRRESA-N
MW511.80 g/mol
LogP4.26
Rot. Bonds5

About benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 86647402) has the molecular formula C21H21Cl3N6O3 and a molecular weight of 511.80 g/mol. Its IUPAC name is benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID86647402
Molecular FormulaC21H21Cl3N6O3
Molecular Weight511.80 g/mol
Exact Mass510.07
IUPAC Namebenzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2n2cc(Cl)nn2)c(Cl)c1Cl
InChIInChI=1S/C21H21Cl3N6O3/c1-12-17(23)18(24)19(25-12)20(31)26-14-7-8-29(9-15(14)30-10-16(22)27-28-30)21(32)33-11-13-5-3-2-4-6-13/h2-6,10,14-15,25H,7-9,11H2,1H3,(H,26,31)/t14-,15+/m1/s1
InChIKeyMCKWXVHNCGPQJN-CABCVRRESA-N
XLogP4.26
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-hydroxy-4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706127
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
benzyl 4-hydroxy-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706152
benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate
CID 125166126
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 71046604
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (CID 86647402) is benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2n2cc(Cl)nn2)c(Cl)c1Cl.
What is the InChIKey of benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is MCKWXVHNCGPQJN-CABCVRRESA-N. The full InChI is InChI=1S/C21H21Cl3N6O3/c1-12-17(23)18(24)19(25-12)20(31)26-14-7-8-29(9-15(14)30-10-16(22)27-28-30)21(32)33-11-13-5-3-2-4-6-13/h2-6,10,14-15,25H,7-9,11H2,1H3,(H,26,31)/t14-,15+/m1/s1.
What are the key properties of benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 511.80 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86647402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).