N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide

C27H30ClN5O3 — CID 23587457

IUPACN-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2-n2cc[nH]c2=O)CC1)C1CNC1
InChIInChI=1S/C27H30ClN5O3/c28-21-7-5-18(6-8-21)15-23(31-25(34)20-16-29-17-20)26(35)32-12-9-19(10-13-32)22-3-1-2-4-24(22)33-14-11-30-27(33)36/h1-8,11,14,19-20,23,29H,9-10,12-13,15-17H2,(H,30,36)(H,31,34)
InChIKeyLVMRUUDJOWGNQC-UHFFFAOYSA-N
MW508.02 g/mol
LogP2.47
Rot. Bonds7

About N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide

N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide (PubChem CID 23587457) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide
PubChem CID23587457
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC NameN-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2-n2cc[nH]c2=O)CC1)C1CNC1
InChIInChI=1S/C27H30ClN5O3/c28-21-7-5-18(6-8-21)15-23(31-25(34)20-16-29-17-20)26(35)32-12-9-19(10-13-32)22-3-1-2-4-24(22)33-14-11-30-27(33)36/h1-8,11,14,19-20,23,29H,9-10,12-13,15-17H2,(H,30,36)(H,31,34)
InChIKeyLVMRUUDJOWGNQC-UHFFFAOYSA-N
XLogP2.47
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 10208130
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 21060093
(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 142209428
(E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 158519126
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 22266198
N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173136050
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
8-chloro-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
CID 58768365
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173142774
8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
CID 58768179
tert-butyl 3-[[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22266215

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide (CID 23587457) is N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide is O=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2-n2cc[nH]c2=O)CC1)C1CNC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide?
The InChIKey is LVMRUUDJOWGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c28-21-7-5-18(6-8-21)15-23(31-25(34)20-16-29-17-20)26(35)32-12-9-19(10-13-32)22-3-1-2-4-24(22)33-14-11-30-27(33)36/h1-8,11,14,19-20,23,29H,9-10,12-13,15-17H2,(H,30,36)(H,31,34).
What are the key properties of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide?
N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide is sourced from PubChem (CID 23587457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).