(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide

C17H22BrFN4O2 — CID 170731589

IUPAC(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
SMILESNC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)NCc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H22BrFN4O2/c18-12-4-3-11(15(19)8-12)9-21-17(25)22-7-1-2-14(10-22)23(16(20)24)13-5-6-13/h3-4,8,13-14H,1-2,5-7,9-10H2,(H2,20,24)(H,21,25)/t14-/m1/s1
InChIKeyFUQNVMXOYTYQOU-CQSZACIVSA-N
MW413.29 g/mol
LogP2.81
Rot. Bonds4

About (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide

(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide (PubChem CID 170731589) has the molecular formula C17H22BrFN4O2 and a molecular weight of 413.29 g/mol. Its IUPAC name is (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
PubChem CID170731589
Molecular FormulaC17H22BrFN4O2
Molecular Weight413.29 g/mol
Exact Mass412.09
IUPAC Name(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
SMILESNC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)NCc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H22BrFN4O2/c18-12-4-3-11(15(19)8-12)9-21-17(25)22-7-1-2-14(10-22)23(16(20)24)13-5-6-13/h3-4,8,13-14H,1-2,5-7,9-10H2,(H2,20,24)(H,21,25)/t14-/m1/s1
InChIKeyFUQNVMXOYTYQOU-CQSZACIVSA-N
XLogP2.81
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
CID 174347304
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 79158420
(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
CID 176708355
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 143615163
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
CID 49124698
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide (CID 170731589) is (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide is NC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)NCc2ccc(Br)cc2F)C1.
What is the InChIKey of (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide?
The InChIKey is FUQNVMXOYTYQOU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22BrFN4O2/c18-12-4-3-11(15(19)8-12)9-21-17(25)22-7-1-2-14(10-22)23(16(20)24)13-5-6-13/h3-4,8,13-14H,1-2,5-7,9-10H2,(H2,20,24)(H,21,25)/t14-/m1/s1.
What are the key properties of (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide?
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide has a molecular weight of 413.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 170731589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).