N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide

C23H27F3N4O2S — CID 90026067

IUPACN-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
SMILESCC(C)(C)N1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C23H27F3N4O2S/c1-21(2,3)30-12-17(13-31)22(14-30,18-11-16(9-10-27-18)23(24,25)26)29-20(33)28-19(32)15-7-5-4-6-8-15/h4-11,17,31H,12-14H2,1-3H3,(H2,28,29,32,33)
InChIKeySHPKZFXJRMAHLC-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.32
Rot. Bonds4

About N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide

N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide (PubChem CID 90026067) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
PubChem CID90026067
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC NameN-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
SMILESCC(C)(C)N1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C23H27F3N4O2S/c1-21(2,3)30-12-17(13-31)22(14-30,18-11-16(9-10-27-18)23(24,25)26)29-20(33)28-19(32)15-7-5-4-6-8-15/h4-11,17,31H,12-14H2,1-3H3,(H2,28,29,32,33)
InChIKeySHPKZFXJRMAHLC-UHFFFAOYSA-N
XLogP3.32
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
CID 123345809
N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603
N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
3-(trifluoromethyl)-N'-[4-(trifluoromethyl)-2-pyridinyl]benzohydrazide
CID 599454
2-[3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxyacetic acid
CID 102658024
imidazo[1,5-a]pyrazine;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 157412726
2-anilino-2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 138020244
N-hydroxy-4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 59783648
2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid
CID 70253893
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852

Frequently Asked Questions

What is the IUPAC name of N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide (CID 90026067) is N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide is CC(C)(C)N1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide?
The InChIKey is SHPKZFXJRMAHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-21(2,3)30-12-17(13-31)22(14-30,18-11-16(9-10-27-18)23(24,25)26)29-20(33)28-19(32)15-7-5-4-6-8-15/h4-11,17,31H,12-14H2,1-3H3,(H2,28,29,32,33).
What are the key properties of N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide?
N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide has a molecular weight of 480.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 90026067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).