tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate

C18H28ClF3N4O2 — CID 97349401

IUPACtert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1CCCN(Cc2c(C(F)(F)F)nn(C)c2Cl)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28ClF3N4O2/c1-17(2,3)28-16(27)24(4)9-12-7-6-8-26(10-12)11-13-14(18(20,21)22)23-25(5)15(13)19/h12H,6-11H2,1-5H3/t12-/m1/s1
InChIKeyMXDBQMMMIZMJNM-GFCCVEGCSA-N
MW424.90 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 97349401) has the molecular formula C18H28ClF3N4O2 and a molecular weight of 424.90 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID97349401
Molecular FormulaC18H28ClF3N4O2
Molecular Weight424.90 g/mol
Exact Mass424.19
IUPAC Nametert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1CCCN(Cc2c(C(F)(F)F)nn(C)c2Cl)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28ClF3N4O2/c1-17(2,3)28-16(27)24(4)9-12-7-6-8-26(10-12)11-13-14(18(20,21)22)23-25(5)15(13)19/h12H,6-11H2,1-5H3/t12-/m1/s1
InChIKeyMXDBQMMMIZMJNM-GFCCVEGCSA-N
XLogP4.17
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 97349401) is tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(C[C@H]1CCCN(Cc2c(C(F)(F)F)nn(C)c2Cl)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is MXDBQMMMIZMJNM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H28ClF3N4O2/c1-17(2,3)28-16(27)24(4)9-12-7-6-8-26(10-12)11-13-14(18(20,21)22)23-25(5)15(13)19/h12H,6-11H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 424.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 97349401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).