N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

C18H17F3N4O2 — CID 170735410

IUPACN-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1[nH]c(-c2cnn(C(F)(F)F)c2)cc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C18H17F3N4O2/c1-11(12-6-4-3-5-7-12)27-15-8-14(24-16(15)17(26)22-2)13-9-23-25(10-13)18(19,20)21/h3-11,24H,1-2H3,(H,22,26)/t11-/m0/s1
InChIKeyMRZYDRCYQCTDSG-NSHDSACASA-N
MW378.35 g/mol
LogP3.85
Rot. Bonds5

About N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 170735410) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID170735410
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC NameN-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1[nH]c(-c2cnn(C(F)(F)F)c2)cc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C18H17F3N4O2/c1-11(12-6-4-3-5-7-12)27-15-8-14(24-16(15)17(26)22-2)13-9-23-25(10-13)18(19,20)21/h3-11,24H,1-2H3,(H,22,26)/t11-/m0/s1
InChIKeyMRZYDRCYQCTDSG-NSHDSACASA-N
XLogP3.85
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 170735410) is N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is CNC(=O)c1[nH]c(-c2cnn(C(F)(F)F)c2)cc1O[C@@H](C)c1ccccc1.
What is the InChIKey of N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is MRZYDRCYQCTDSG-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-11(12-6-4-3-5-7-12)27-15-8-14(24-16(15)17(26)22-2)13-9-23-25(10-13)18(19,20)21/h3-11,24H,1-2H3,(H,22,26)/t11-/m0/s1.
What are the key properties of N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(1S)-1-phenylethoxy]-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 170735410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).