N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide

C16H17F3N2O2 — CID 97237297

IUPACN-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@H](NC(=O)c1ccc[nH]1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c1-2-12(21-15(23)13-4-3-9-20-13)14(22)10-5-7-11(8-6-10)16(17,18)19/h3-9,12,14,20,22H,2H2,1H3,(H,21,23)/t12-,14-/m0/s1
InChIKeyHSCKKPMGIIJTOL-JSGCOSHPSA-N
MW326.32 g/mol
LogP3.28
Rot. Bonds5

About N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide

N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 97237297) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID97237297
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC NameN-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC[C@H](NC(=O)c1ccc[nH]1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c1-2-12(21-15(23)13-4-3-9-20-13)14(22)10-5-7-11(8-6-10)16(17,18)19/h3-9,12,14,20,22H,2H2,1H3,(H,21,23)/t12-,14-/m0/s1
InChIKeyHSCKKPMGIIJTOL-JSGCOSHPSA-N
XLogP3.28
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyridine-4-carboxamide
CID 97237273
1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea
CID 96530958
N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 9400205
N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 75447518
N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 159006341
N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1,7-naphthyridine-3-carboxamide
CID 166179220
(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 97048205
(1S,2S)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 97048204
4-(4-fluorobenzoyl)-N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 22262341
N-(3-hydroxypentyl)-1H-pyrrole-2-carboxamide
CID 115703464
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
N-(3-oxopentan-2-yl)-1H-pyrrole-2-carboxamide
CID 166130167

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide (CID 97237297) is N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide is CC[C@H](NC(=O)c1ccc[nH]1)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is HSCKKPMGIIJTOL-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-2-12(21-15(23)13-4-3-9-20-13)14(22)10-5-7-11(8-6-10)16(17,18)19/h3-9,12,14,20,22H,2H2,1H3,(H,21,23)/t12-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide?
N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 326.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97237297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).