tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate

C32H38Cl2FN5O4 — CID 166346718

IUPACtert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cn(C3(C(=O)N4CCC(Cc5cc(Cl)ccc5Cl)CC4)CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1F
InChIInChI=1S/C32H38Cl2FN5O4/c1-31(2,3)44-30(42)39-15-11-32(12-16-39,40-20-27(36-37-40)22-5-8-28(43-4)26(35)19-22)29(41)38-13-9-21(10-14-38)17-23-18-24(33)6-7-25(23)34/h5-8,18-21H,9-17H2,1-4H3
InChIKeyDAUUYURKKWIQOM-UHFFFAOYSA-N
MW646.59 g/mol
LogP6.61
Rot. Bonds6

About tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 166346718) has the molecular formula C32H38Cl2FN5O4 and a molecular weight of 646.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID166346718
Molecular FormulaC32H38Cl2FN5O4
Molecular Weight646.59 g/mol
Exact Mass645.23
IUPAC Nametert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cn(C3(C(=O)N4CCC(Cc5cc(Cl)ccc5Cl)CC4)CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1F
InChIInChI=1S/C32H38Cl2FN5O4/c1-31(2,3)44-30(42)39-15-11-32(12-16-39,40-20-27(36-37-40)22-5-8-28(43-4)26(35)19-22)29(41)38-13-9-21(10-14-38)17-23-18-24(33)6-7-25(23)34/h5-8,18-21H,9-17H2,1-4H3
InChIKeyDAUUYURKKWIQOM-UHFFFAOYSA-N
XLogP6.61
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate
CID 167980624
tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 167898780
tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166344822
tert-butyl 4-[[4-(3-fluoro-4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate
CID 66713848
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577
tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 166353376
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67265131
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate (CID 166346718) is tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate is COc1ccc(-c2cn(C3(C(=O)N4CCC(Cc5cc(Cl)ccc5Cl)CC4)CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1F.
What is the InChIKey of tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DAUUYURKKWIQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2FN5O4/c1-31(2,3)44-30(42)39-15-11-32(12-16-39,40-20-27(36-37-40)22-5-8-28(43-4)26(35)19-22)29(41)38-13-9-21(10-14-38)17-23-18-24(33)6-7-25(23)34/h5-8,18-21H,9-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 646.59 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166346718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).