(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide

C18H23BrF2N4O2 — CID 165119675

IUPAC(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](F)C[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1
InChIInChI=1S/C18H23BrF2N4O2/c1-22-17(26)24-9-13(20)7-15(10-24)25(14-4-5-14)18(27)23-8-11-2-3-12(19)6-16(11)21/h2-3,6,13-15H,4-5,7-10H2,1H3,(H,22,26)(H,23,27)/t13-,15+/m0/s1
InChIKeyHNBWPMWOWPNFDG-DZGCQCFKSA-N
MW445.31 g/mol
LogP3.01
Rot. Bonds4

About (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide

(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide (PubChem CID 165119675) has the molecular formula C18H23BrF2N4O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
PubChem CID165119675
Molecular FormulaC18H23BrF2N4O2
Molecular Weight445.31 g/mol
Exact Mass444.10
IUPAC Name(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](F)C[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1
InChIInChI=1S/C18H23BrF2N4O2/c1-22-17(26)24-9-13(20)7-15(10-24)25(14-4-5-14)18(27)23-8-11-2-3-12(19)6-16(11)21/h2-3,6,13-15H,4-5,7-10H2,1H3,(H,22,26)(H,23,27)/t13-,15+/m0/s1
InChIKeyHNBWPMWOWPNFDG-DZGCQCFKSA-N
XLogP3.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177476
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CID 24841999
N-(4-BromobenZyl)-4-(3,5-difluorobenZyl)piperaZine-1-carboxamide
CID 168499425
1-(4-Bromobenzyl)-1-(1-ethylpiperidin-4-yl)-3-(4-fluorobenzyl)urea
CID 46884510
N-{[(3S,4R)-1-(2,4-difluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}-N'-methylurea
CID 91920983
3-Benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 47071686
N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
CID 56800222
[1-[(4-Bromo-3-fluorophenyl)methyl]piperidin-4-yl]urea
CID 71923955
1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 90683051
1-[[(3S,4R)-1-[(2,3-difluorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-3-methylurea
CID 91920992
N-[(4-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 177851730
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide (CID 165119675) is (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide is CNC(=O)N1C[C@@H](F)C[C@@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)C1.
What is the InChIKey of (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
The InChIKey is HNBWPMWOWPNFDG-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23BrF2N4O2/c1-22-17(26)24-9-13(20)7-15(10-24)25(14-4-5-14)18(27)23-8-11-2-3-12(19)6-16(11)21/h2-3,6,13-15H,4-5,7-10H2,1H3,(H,22,26)(H,23,27)/t13-,15+/m0/s1.
What are the key properties of (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide?
(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 165119675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).