3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide

C16H22FN3O2 — CID 119449903

IUPAC3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NC2CCNC2)cc1F
InChIInChI=1S/C16H22FN3O2/c1-10(2)7-15(21)20-14-4-3-11(8-13(14)17)16(22)19-12-5-6-18-9-12/h3-4,8,10,12,18H,5-7,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyHWUPQVTVLGYCRP-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.90
Rot. Bonds5

About 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide

3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide (PubChem CID 119449903) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
PubChem CID119449903
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NC2CCNC2)cc1F
InChIInChI=1S/C16H22FN3O2/c1-10(2)7-15(21)20-14-4-3-11(8-13(14)17)16(22)19-12-5-6-18-9-12/h3-4,8,10,12,18H,5-7,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyHWUPQVTVLGYCRP-UHFFFAOYSA-N
XLogP1.90
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-methyl-4-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119441468
3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445207
N-[2-(aminomethyl)cyclopentyl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119600964
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
N-[2-fluoro-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 119488057
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
CID 119367801
3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120532640

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide (CID 119449903) is 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide is CC(C)CC(=O)Nc1ccc(C(=O)NC2CCNC2)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide?
The InChIKey is HWUPQVTVLGYCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-10(2)7-15(21)20-14-4-3-11(8-13(14)17)16(22)19-12-5-6-18-9-12/h3-4,8,10,12,18H,5-7,9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide?
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide has a molecular weight of 307.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119449903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).