N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C17H18F3N3O3 — CID 91787671

IUPACN-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1OCc1ccccc1)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)15-8-13(22-23-15)16(24)21-12-6-7-25-10-14(12)26-9-11-4-2-1-3-5-11/h1-5,8,12,14H,6-7,9-10H2,(H,21,24)(H,22,23)/t12-,14-/m1/s1
InChIKeyIYTNWOFCMDVJHZ-TZMCWYRMSA-N
MW369.34 g/mol
LogP2.53
Rot. Bonds5

About N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 91787671) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID91787671
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC NameN-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1OCc1ccccc1)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)15-8-13(22-23-15)16(24)21-12-6-7-25-10-14(12)26-9-11-4-2-1-3-5-11/h1-5,8,12,14H,6-7,9-10H2,(H,21,24)(H,22,23)/t12-,14-/m1/s1
InChIKeyIYTNWOFCMDVJHZ-TZMCWYRMSA-N
XLogP2.53
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenylmethoxyoxan-4-yl)pyrazine-2-carboxamide
CID 156609821
3-cyclopropyl-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-1,2-oxazole-5-carboxamide
CID 91763043
3-hydroxy-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]pyridine-2-carboxamide
CID 91768844
3-methyl-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-1,2-oxazole-5-carboxamide
CID 91775648
5-chloro-6-oxo-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-1H-pyridine-3-carboxamide
CID 91775793
4-(hydroxymethyl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]benzamide
CID 91795848
N-(3-phenylmethoxyoxan-4-yl)quinoline-6-carboxamide
CID 156609597
2,4-dimethoxy-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]benzamide
CID 91773629
2-ethyl-5-methyl-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]pyrazole-3-carboxamide
CID 91769972
2,6-dimethoxy-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]pyridine-3-carboxamide
CID 91765136
N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,2-oxazole-3-carboxamide
CID 91797210
2-(2-methylphenyl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]acetamide
CID 91760467

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 91787671) is N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is O=C(N[C@@H]1CCOC[C@H]1OCc1ccccc1)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is IYTNWOFCMDVJHZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-17(19,20)15-8-13(22-23-15)16(24)21-12-6-7-25-10-14(12)26-9-11-4-2-1-3-5-11/h1-5,8,12,14H,6-7,9-10H2,(H,21,24)(H,22,23)/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91787671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).