4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide

C17H31F3N4O — CID 52502653

IUPAC4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)N1CCCN(C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H31F3N4O/c1-16(2,3)24-7-4-6-23(9-10-24)15(25)21-11-14-5-8-22(12-14)13-17(18,19)20/h14H,4-13H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyCTSMJRRRASDSDK-AWEZNQCLSA-N
MW364.46 g/mol
LogP2.39
Rot. Bonds3

About 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide

4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 52502653) has the molecular formula C17H31F3N4O and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID52502653
Molecular FormulaC17H31F3N4O
Molecular Weight364.46 g/mol
Exact Mass364.24
IUPAC Name4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)N1CCCN(C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H31F3N4O/c1-16(2,3)24-7-4-6-23(9-10-24)15(25)21-11-14-5-8-22(12-14)13-17(18,19)20/h14H,4-13H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKeyCTSMJRRRASDSDK-AWEZNQCLSA-N
XLogP2.39
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114421
4-cyclopentyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperazine-1-carboxamide
CID 99823226
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 126795613
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
CID 61244678
1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111121003
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111320068

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide (CID 52502653) is 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide is CC(C)(C)N1CCCN(C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CTSMJRRRASDSDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31F3N4O/c1-16(2,3)24-7-4-6-23(9-10-24)15(25)21-11-14-5-8-22(12-14)13-17(18,19)20/h14H,4-13H2,1-3H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide?
4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 364.46 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 52502653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).