N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C14H26F3N3O — CID 97240768

IUPACN-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)C[C@@H](C)NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O/c1-11(2)9-12(3)18-13(21)20-6-4-5-19(7-8-20)10-14(15,16)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m1/s1
InChIKeyYESUGOSBCPNYTF-GFCCVEGCSA-N
MW309.38 g/mol
LogP2.70
Rot. Bonds4

About N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 97240768) has the molecular formula C14H26F3N3O and a molecular weight of 309.38 g/mol. Its IUPAC name is N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID97240768
Molecular FormulaC14H26F3N3O
Molecular Weight309.38 g/mol
Exact Mass309.20
IUPAC NameN-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)C[C@@H](C)NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O/c1-11(2)9-12(3)18-13(21)20-6-4-5-19(7-8-20)10-14(15,16)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m1/s1
InChIKeyYESUGOSBCPNYTF-GFCCVEGCSA-N
XLogP2.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71868113
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 146083360
2-methyl-3-(methylamino)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 119844308
4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 78888469
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112832051
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62969693
(2R)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 80756389
3-methyl-N-(4-methylpentan-2-yl)piperidine-1-carboxamide
CID 115760637

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 97240768) is N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)C[C@@H](C)NC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YESUGOSBCPNYTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26F3N3O/c1-11(2)9-12(3)18-13(21)20-6-4-5-19(7-8-20)10-14(15,16)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m1/s1.
What are the key properties of N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 309.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97240768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).