tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C26H37F2N5O4 — CID 170742083

IUPACtert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1C[C@@H](CC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C26H37F2N5O4/c1-17-20(33-14-18(13-26(27,28)16-33)12-22(34)37-25(2,3)4)10-9-19(29-17)24-21(32(5)31-30-24)15-36-23-8-6-7-11-35-23/h9-10,18,23H,6-8,11-16H2,1-5H3/t18-,23?/m0/s1
InChIKeyLWHJTJVMXANSOT-XNUZUHMRSA-N
MW521.61 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 170742083) has the molecular formula C26H37F2N5O4 and a molecular weight of 521.61 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID170742083
Molecular FormulaC26H37F2N5O4
Molecular Weight521.61 g/mol
Exact Mass521.28
IUPAC Nametert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1C[C@@H](CC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C26H37F2N5O4/c1-17-20(33-14-18(13-26(27,28)16-33)12-22(34)37-25(2,3)4)10-9-19(29-17)24-21(32(5)31-30-24)15-36-23-8-6-7-11-35-23/h9-10,18,23H,6-8,11-16H2,1-5H3/t18-,23?/m0/s1
InChIKeyLWHJTJVMXANSOT-XNUZUHMRSA-N
XLogP4.42
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 170742083) is tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is Cc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1C[C@@H](CC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is LWHJTJVMXANSOT-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H37F2N5O4/c1-17-20(33-14-18(13-26(27,28)16-33)12-22(34)37-25(2,3)4)10-9-19(29-17)24-21(32(5)31-30-24)15-36-23-8-6-7-11-35-23/h9-10,18,23H,6-8,11-16H2,1-5H3/t18-,23?/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 521.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 170742083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).