N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide

C19H26BrN3O2 — CID 69170809

IUPACN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)C2CCCN2)C1
InChIInChI=1S/C19H26BrN3O2/c1-12-8-13(2)11-23(10-12)19(25)15-9-14(20)5-6-16(15)22-18(24)17-4-3-7-21-17/h5-6,9,12-13,17,21H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t12-,13+,17?
InChIKeyPGLHJTRGSOEMJD-MPYYAJLASA-N
MW408.34 g/mol
LogP3.26
Rot. Bonds3

About N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide

N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69170809) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID69170809
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC NameN-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)C2CCCN2)C1
InChIInChI=1S/C19H26BrN3O2/c1-12-8-13(2)11-23(10-12)19(25)15-9-14(20)5-6-16(15)22-18(24)17-4-3-7-21-17/h5-6,9,12-13,17,21H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t12-,13+,17?
InChIKeyPGLHJTRGSOEMJD-MPYYAJLASA-N
XLogP3.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
CID 143735227
1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
CID 69231648
2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
CID 69231662
N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide
CID 82708278
4-bromo-2-[(4-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 114423645
(2S)-N-(2-bromo-4-methylphenyl)pyrrolidine-2-carboxamide
CID 22691461
5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
CID 61157828
(2R)-N-[5-bromo-2-(dimethylamino)phenyl]piperidine-2-carboxamide
CID 93268970
(2R)-N-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 104913181
(2S)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 28881291
(2S)-N-(2-bromo-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 28939511
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide (CID 69170809) is N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)C2CCCN2)C1.
What is the InChIKey of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PGLHJTRGSOEMJD-MPYYAJLASA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-12-8-13(2)11-23(10-12)19(25)15-9-14(20)5-6-16(15)22-18(24)17-4-3-7-21-17/h5-6,9,12-13,17,21H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t12-,13+,17?.
What are the key properties of N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide?
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69170809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).