tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate

C27H29F2N7O2 — CID 134846604

IUPACtert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(-c2cn([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C27H29F2N7O2/c1-27(2,3)38-26(37)35-14-11-22(20(29)15-35)36-16-21(32-33-36)25-31-23(17-5-7-19(28)8-6-17)24(34(25)4)18-9-12-30-13-10-18/h5-10,12-13,16,20,22H,11,14-15H2,1-4H3/t20-,22-/m0/s1
InChIKeyIDLLMPLYWVRJON-UNMCSNQZSA-N
MW521.57 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 134846604) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID134846604
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(-c2cn([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C27H29F2N7O2/c1-27(2,3)38-26(37)35-14-11-22(20(29)15-35)36-16-21(32-33-36)25-31-23(17-5-7-19(28)8-6-17)24(34(25)4)18-9-12-30-13-10-18/h5-10,12-13,16,20,22H,11,14-15H2,1-4H3/t20-,22-/m0/s1
InChIKeyIDLLMPLYWVRJON-UNMCSNQZSA-N
XLogP5.07
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
5-(4-Fluorophenyl)-3-(imidazo[1,2-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazine
CID 68289004
2-[4-(4-Fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71585302
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71586682
1-[[4-[4-[[2-(2-Fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]triazol-1-yl]phenyl]methyl]pyrimidin-2-one
CID 145969527
1-[(3S)-3-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 146316011
1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
CID 16191164
1-[[3-(4-Fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-4-[(1-methyl-2-imidazolyl)methyl]piperazine
CID 16191900
Ethyl 4-phenyl-4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 44433159
Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
2-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]ethanol
CID 76314414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate (CID 134846604) is tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate is Cn1c(-c2cn([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IDLLMPLYWVRJON-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-27(2,3)38-26(37)35-14-11-22(20(29)15-35)36-16-21(32-33-36)25-31-23(17-5-7-19(28)8-6-17)24(34(25)4)18-9-12-30-13-10-18/h5-10,12-13,16,20,22H,11,14-15H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134846604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).