3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide

C17H22BrN3O2 — CID 69241746

IUPAC3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCCC2)C1)c1cccc(Br)c1
InChIInChI=1S/C17H22BrN3O2/c18-14-5-3-4-13(9-14)16(22)20-11-12-8-15(19-10-12)17(23)21-6-1-2-7-21/h3-5,9,12,15,19H,1-2,6-8,10-11H2,(H,20,22)/t12-,15-/m0/s1
InChIKeyDUZHGENDKUJDJO-WFASDCNBSA-N
MW380.29 g/mol
LogP1.78
Rot. Bonds4

About 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide

3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 69241746) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID69241746
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCCC2)C1)c1cccc(Br)c1
InChIInChI=1S/C17H22BrN3O2/c18-14-5-3-4-13(9-14)16(22)20-11-12-8-15(19-10-12)17(23)21-6-1-2-7-21/h3-5,9,12,15,19H,1-2,6-8,10-11H2,(H,20,22)/t12-,15-/m0/s1
InChIKeyDUZHGENDKUJDJO-WFASDCNBSA-N
XLogP1.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 69244116
2,3-dimethyl-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69239714
2-methyl-N-[[5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69242771
3-hydroxy-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11688603
3-[[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]methylcarbamoyl]benzoic acid
CID 11660921
4-bromo-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238518
N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 59681850
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 11689871
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
3,5-dimethyl-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 69238431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide (CID 69241746) is 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCCC2)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is DUZHGENDKUJDJO-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c18-14-5-3-4-13(9-14)16(22)20-11-12-8-15(19-10-12)17(23)21-6-1-2-7-21/h3-5,9,12,15,19H,1-2,6-8,10-11H2,(H,20,22)/t12-,15-/m0/s1.
What are the key properties of 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide?
3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 380.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 69241746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).