(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide

C18H24BrN3O3 — CID 134459549

IUPAC(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide
SMILESO=C1CCC[C@@H](C(=O)Nc2cc(Br)ccc2NC2CCC(O)CC2)N1
InChIInChI=1S/C18H24BrN3O3/c19-11-4-9-14(20-12-5-7-13(23)8-6-12)16(10-11)22-18(25)15-2-1-3-17(24)21-15/h4,9-10,12-13,15,20,23H,1-3,5-8H2,(H,21,24)(H,22,25)/t12?,13?,15-/m0/s1
InChIKeyFVTKJKLQXXMEBI-PIMMBPRGSA-N
MW410.31 g/mol
LogP2.77
Rot. Bonds4

About (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide

(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide (PubChem CID 134459549) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide
PubChem CID134459549
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide
SMILESO=C1CCC[C@@H](C(=O)Nc2cc(Br)ccc2NC2CCC(O)CC2)N1
InChIInChI=1S/C18H24BrN3O3/c19-11-4-9-14(20-12-5-7-13(23)8-6-12)16(10-11)22-18(25)15-2-1-3-17(24)21-15/h4,9-10,12-13,15,20,23H,1-3,5-8H2,(H,21,24)(H,22,25)/t12?,13?,15-/m0/s1
InChIKeyFVTKJKLQXXMEBI-PIMMBPRGSA-N
XLogP2.77
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 43806476
4-(5-bromo-2-fluoroanilino)cyclohexan-1-ol
CID 106593664
4-(5-bromo-2-methoxyanilino)cyclohexan-1-ol
CID 106594504
N-(2-bromo-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103754877
(2R)-N-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopiperidine-2-carboxamide
CID 146122027
N-[2-chloro-4-(cyanomethyl)phenyl]-7-oxoazepane-2-carboxamide
CID 122151884
1-(5-bromo-2-chlorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 56824183
(2R)-N-(3,5-dichloro-4-fluorophenyl)-6-oxopiperidine-2-carboxamide
CID 146122047
(2R)-N-(8-bromoquinolin-2-yl)-6-oxopiperidine-2-carboxamide
CID 125135861
(2S)-N-(8-bromoquinolin-2-yl)-6-oxopiperidine-2-carboxamide
CID 125135862
5-bromo-6-[(4-hydroxycyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 106594161
(2S)-N-(4-acetyl-3-methylphenyl)-6-oxopiperidine-2-carboxamide
CID 125136193

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide (CID 134459549) is (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide is O=C1CCC[C@@H](C(=O)Nc2cc(Br)ccc2NC2CCC(O)CC2)N1.
What is the InChIKey of (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide?
The InChIKey is FVTKJKLQXXMEBI-PIMMBPRGSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c19-11-4-9-14(20-12-5-7-13(23)8-6-12)16(10-11)22-18(25)15-2-1-3-17(24)21-15/h4,9-10,12-13,15,20,23H,1-3,5-8H2,(H,21,24)(H,22,25)/t12?,13?,15-/m0/s1.
What are the key properties of (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide?
(2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-bromo-2-[(4-hydroxycyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 134459549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).