N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide

C20H26BrN3O — CID 95159702

IUPACN-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C20H26BrN3O/c1-2-9-23-10-7-17(8-11-23)20(25)22-14-16-6-12-24(15-16)19-5-3-4-18(21)13-19/h1,3-5,13,16-17H,6-12,14-15H2,(H,22,25)/t16-/m0/s1
InChIKeyYKQQNWPTNOLFLV-INIZCTEOSA-N
MW404.35 g/mol
LogP2.74
Rot. Bonds5

About N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide

N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 95159702) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID95159702
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC NameN-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)CC1
InChIInChI=1S/C20H26BrN3O/c1-2-9-23-10-7-17(8-11-23)20(25)22-14-16-6-12-24(15-16)19-5-3-4-18(21)13-19/h1,3-5,13,16-17H,6-12,14-15H2,(H,22,25)/t16-/m0/s1
InChIKeyYKQQNWPTNOLFLV-INIZCTEOSA-N
XLogP2.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 97100239
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CID 98798412
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572
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CID 110904622
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide
CID 119864049
1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51125694
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645355
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide (CID 95159702) is N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)CC1.
What is the InChIKey of N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is YKQQNWPTNOLFLV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26BrN3O/c1-2-9-23-10-7-17(8-11-23)20(25)22-14-16-6-12-24(15-16)19-5-3-4-18(21)13-19/h1,3-5,13,16-17H,6-12,14-15H2,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 95159702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).