methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate

C23H35N5O2 — CID 44564985

IUPACmethyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate
SMILESCOC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-16(2)22-26-25-18(4)28(22)20-11-13-27(14-12-20)17(3)15-21(24-23(29)30-5)19-9-7-6-8-10-19/h6-10,16-17,20-21H,11-15H2,1-5H3,(H,24,29)/t17?,21-/m0/s1
InChIKeyYQVJZAZAEVJHAM-LFABVHOISA-N
MW413.57 g/mol
LogP4.22
Rot. Bonds7

About methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate

methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate (PubChem CID 44564985) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate
PubChem CID44564985
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Namemethyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate
SMILESCOC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-16(2)22-26-25-18(4)28(22)20-11-13-27(14-12-20)17(3)15-21(24-23(29)30-5)19-9-7-6-8-10-19/h6-10,16-17,20-21H,11-15H2,1-5H3,(H,24,29)/t17?,21-/m0/s1
InChIKeyYQVJZAZAEVJHAM-LFABVHOISA-N
XLogP4.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate?
The IUPAC name of methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate (CID 44564985) is methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate?
The canonical SMILES for methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate is COC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate?
The InChIKey is YQVJZAZAEVJHAM-LFABVHOISA-N. The full InChI is InChI=1S/C23H35N5O2/c1-16(2)22-26-25-18(4)28(22)20-11-13-27(14-12-20)17(3)15-21(24-23(29)30-5)19-9-7-6-8-10-19/h6-10,16-17,20-21H,11-15H2,1-5H3,(H,24,29)/t17?,21-/m0/s1.
What are the key properties of methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate?
methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate has a molecular weight of 413.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]carbamate is sourced from PubChem (CID 44564985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).