N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide

C14H19F3N4O5 — CID 124939684

IUPACN-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@]1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C14H19F3N4O5/c1-25-5-11(22)18-6-13(24)7-21(2-3-26-8-13)12(23)9-4-10(20-19-9)14(15,16)17/h4,24H,2-3,5-8H2,1H3,(H,18,22)(H,19,20)/t13-/m1/s1
InChIKeyABDPSXLUSUCPIP-CYBMUJFWSA-N
MW380.32 g/mol
LogP-0.61
Rot. Bonds5

About N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide

N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide (PubChem CID 124939684) has the molecular formula C14H19F3N4O5 and a molecular weight of 380.32 g/mol. Its IUPAC name is N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
PubChem CID124939684
Molecular FormulaC14H19F3N4O5
Molecular Weight380.32 g/mol
Exact Mass380.13
IUPAC NameN-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@]1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C14H19F3N4O5/c1-25-5-11(22)18-6-13(24)7-21(2-3-26-8-13)12(23)9-4-10(20-19-9)14(15,16)17/h4,24H,2-3,5-8H2,1H3,(H,18,22)(H,19,20)/t13-/m1/s1
InChIKeyABDPSXLUSUCPIP-CYBMUJFWSA-N
XLogP-0.61
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 155983777
N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
CID 110118785
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 155992805
N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 125018899
[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 156603570
1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 74251216
[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 70743043
10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945698
[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124966240
N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124976970
N-[[4-(2H-benzotriazole-5-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110123012
N-[[(6R)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124954161

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide (CID 124939684) is N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@]1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1.
What is the InChIKey of N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
The InChIKey is ABDPSXLUSUCPIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19F3N4O5/c1-25-5-11(22)18-6-13(24)7-21(2-3-26-8-13)12(23)9-4-10(20-19-9)14(15,16)17/h4,24H,2-3,5-8H2,1H3,(H,18,22)(H,19,20)/t13-/m1/s1.
What are the key properties of N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide?
N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide has a molecular weight of 380.32 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 124939684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).