1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea

C19H28FN3O2 — CID 97227724

IUPAC1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
SMILESCCC(=O)N1CC[C@H](NC(=O)N[C@H](c2cccc(F)c2)C(C)(C)C)C1
InChIInChI=1S/C19H28FN3O2/c1-5-16(24)23-10-9-15(12-23)21-18(25)22-17(19(2,3)4)13-7-6-8-14(20)11-13/h6-8,11,15,17H,5,9-10,12H2,1-4H3,(H2,21,22,25)/t15-,17+/m0/s1
InChIKeyTZWAQZYQLOESFZ-DOTOQJQBSA-N
MW349.45 g/mol
LogP3.22
Rot. Bonds4

About 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea

1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea (PubChem CID 97227724) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
PubChem CID97227724
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
SMILESCCC(=O)N1CC[C@H](NC(=O)N[C@H](c2cccc(F)c2)C(C)(C)C)C1
InChIInChI=1S/C19H28FN3O2/c1-5-16(24)23-10-9-15(12-23)21-18(25)22-17(19(2,3)4)13-7-6-8-14(20)11-13/h6-8,11,15,17H,5,9-10,12H2,1-4H3,(H2,21,22,25)/t15-,17+/m0/s1
InChIKeyTZWAQZYQLOESFZ-DOTOQJQBSA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]urea
CID 97227643
1-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]-3-propan-2-ylurea
CID 53016500
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]propanamide
CID 95051620
5-phenyl-4-[(1-propanoylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 122006817
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
1-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-3-methylurea
CID 95051713
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 97095090
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122005305
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]propanamide
CID 110822825
2-[3-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoylamino]pyrrolidin-1-yl]benzamide
CID 167825229
1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 124729881

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea (CID 97227724) is 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea is CCC(=O)N1CC[C@H](NC(=O)N[C@H](c2cccc(F)c2)C(C)(C)C)C1.
What is the InChIKey of 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
The InChIKey is TZWAQZYQLOESFZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-5-16(24)23-10-9-15(12-23)21-18(25)22-17(19(2,3)4)13-7-6-8-14(20)11-13/h6-8,11,15,17H,5,9-10,12H2,1-4H3,(H2,21,22,25)/t15-,17+/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea?
1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea has a molecular weight of 349.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea is sourced from PubChem (CID 97227724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).