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

C18H23BrF2N4O3 — CID 174347304

IUPAC(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)CC(O)(F)C1
InChIInChI=1S/C18H23BrF2N4O3/c1-22-16(26)24-9-14(7-18(21,28)10-24)25(13-4-5-13)17(27)23-8-11-2-3-12(19)6-15(11)20/h2-3,6,13-14,28H,4-5,7-10H2,1H3,(H,22,26)(H,23,27)/t14-,18?/m1/s1
InChIKeyDVVDTAJDVLYZEO-IKJXHCRLSA-N
MW461.31 g/mol
LogP2.33
Rot. Bonds4

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

(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide (PubChem CID 174347304) has the molecular formula C18H23BrF2N4O3 and a molecular weight of 461.31 g/mol. Its IUPAC name is (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
PubChem CID174347304
Molecular FormulaC18H23BrF2N4O3
Molecular Weight461.31 g/mol
Exact Mass460.09
IUPAC Name(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)CC(O)(F)C1
InChIInChI=1S/C18H23BrF2N4O3/c1-22-16(26)24-9-14(7-18(21,28)10-24)25(13-4-5-13)17(27)23-8-11-2-3-12(19)6-15(11)20/h2-3,6,13-14,28H,4-5,7-10H2,1H3,(H,22,26)(H,23,27)/t14-,18?/m1/s1
InChIKeyDVVDTAJDVLYZEO-IKJXHCRLSA-N
XLogP2.33
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethyl-2-oxo-1,3,9-triazaspiro[4.5]decane-9-carboxamide
CID 171091721
(7R)-7-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 171091716
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N,3-dimethylpiperidine-1-carboxamide;(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide
CID 171091447
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091907
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
CID 165119853
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-hydroxy-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxypropan-2-yl)-N-methylpiperidine-1-carboxamide
CID 171091653

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide?
The IUPAC name of (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide (CID 174347304) is (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide is CNC(=O)N1C[C@H](N(C(=O)NCc2ccc(Br)cc2F)C2CC2)CC(O)(F)C1.
What is the InChIKey of (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide?
The InChIKey is DVVDTAJDVLYZEO-IKJXHCRLSA-N. The full InChI is InChI=1S/C18H23BrF2N4O3/c1-22-16(26)24-9-14(7-18(21,28)10-24)25(13-4-5-13)17(27)23-8-11-2-3-12(19)6-15(11)20/h2-3,6,13-14,28H,4-5,7-10H2,1H3,(H,22,26)(H,23,27)/t14-,18?/m1/s1.
What are the key properties of (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide?
(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide has a molecular weight of 461.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 174347304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).