tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate

C33H38ClN3O3 — CID 123933065

IUPACtert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate
SMILESCOCCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc3[nH]cnc23)c(Cl)c1
InChIInChI=1S/C33H38ClN3O3/c1-33(2,3)40-32(38)37-17-16-25(27-12-7-13-30-31(27)36-21-35-30)28(20-37)26-15-14-23(19-29(26)34)24-11-6-5-9-22(24)10-8-18-39-4/h5-7,9,11-15,19,21,25,28H,8,10,16-18,20H2,1-4H3,(H,35,36)/t25-,28+/m1/s1
InChIKeyLQNAUQGEYRXNTP-NAKRPHOHSA-N
MW560.14 g/mol
LogP7.97
Rot. Bonds7

About tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 123933065) has the molecular formula C33H38ClN3O3 and a molecular weight of 560.14 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate
PubChem CID123933065
Molecular FormulaC33H38ClN3O3
Molecular Weight560.14 g/mol
Exact Mass559.26
IUPAC Nametert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate
SMILESCOCCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc3[nH]cnc23)c(Cl)c1
InChIInChI=1S/C33H38ClN3O3/c1-33(2,3)40-32(38)37-17-16-25(27-12-7-13-30-31(27)36-21-35-30)28(20-37)26-15-14-23(19-29(26)34)24-11-6-5-9-22(24)10-8-18-39-4/h5-7,9,11-15,19,21,25,28H,8,10,16-18,20H2,1-4H3,(H,35,36)/t25-,28+/m1/s1
InChIKeyLQNAUQGEYRXNTP-NAKRPHOHSA-N
XLogP7.97
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
CID 123505528
tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
CID 66724315
tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 123446414
tert-butyl 4-(1H-benzimidazole-4-carbonylamino)piperidine-1-carboxylate
CID 140513124
tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67536294
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate
CID 141367619
tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
CID 131737695
2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid
CID 70951532
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate (CID 123933065) is tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate is COCCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc3[nH]cnc23)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate?
The InChIKey is LQNAUQGEYRXNTP-NAKRPHOHSA-N. The full InChI is InChI=1S/C33H38ClN3O3/c1-33(2,3)40-32(38)37-17-16-25(27-12-7-13-30-31(27)36-21-35-30)28(20-37)26-15-14-23(19-29(26)34)24-11-6-5-9-22(24)10-8-18-39-4/h5-7,9,11-15,19,21,25,28H,8,10,16-18,20H2,1-4H3,(H,35,36)/t25-,28+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 560.14 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123933065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).