N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide

C27H30Cl2N4O2 — CID 171681156

IUPACN-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide
SMILESCc1c(Cl)ccc(C(=O)N2CCC(c3ccc(NC(=O)CCCn4ccnc4C)cc3)CC2)c1Cl
InChIInChI=1S/C27H30Cl2N4O2/c1-18-24(28)10-9-23(26(18)29)27(35)33-15-11-21(12-16-33)20-5-7-22(8-6-20)31-25(34)4-3-14-32-17-13-30-19(32)2/h5-10,13,17,21H,3-4,11-12,14-16H2,1-2H3,(H,31,34)
InChIKeyDUUJBUXZRBBIEC-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.25
Rot. Bonds7

About N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide

N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide (PubChem CID 171681156) has the molecular formula C27H30Cl2N4O2 and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide
PubChem CID171681156
Molecular FormulaC27H30Cl2N4O2
Molecular Weight513.47 g/mol
Exact Mass512.17
IUPAC NameN-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide
SMILESCc1c(Cl)ccc(C(=O)N2CCC(c3ccc(NC(=O)CCCn4ccnc4C)cc3)CC2)c1Cl
InChIInChI=1S/C27H30Cl2N4O2/c1-18-24(28)10-9-23(26(18)29)27(35)33-15-11-21(12-16-33)20-5-7-22(8-6-20)31-25(34)4-3-14-32-17-13-30-19(32)2/h5-10,13,17,21H,3-4,11-12,14-16H2,1-2H3,(H,31,34)
InChIKeyDUUJBUXZRBBIEC-UHFFFAOYSA-N
XLogP6.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylimidazol-1-yl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]butanamide
CID 51126229
N-(4-chloro-3-fluorophenyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
CID 72877104
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(2-methylimidazol-1-yl)butanamide
CID 95622362
4-(2-methylimidazol-1-yl)-N-(2,4,5-trimethylpyrazol-3-yl)butanamide
CID 56782546
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
N-(1-tert-butylpyrazol-3-yl)-4-(2-methylimidazol-1-yl)butanamide
CID 56783099
3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide
CID 171699050
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methylimidazol-1-yl)butanamide
CID 46970295
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 58258658
3-(3,4-dichlorophenoxy)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]propanamide
CID 56583336
4-(2-methylimidazol-1-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]butanamide
CID 56785420

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide?
The IUPAC name of N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide (CID 171681156) is N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide.
What is the SMILES notation for N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide?
The canonical SMILES for N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide is Cc1c(Cl)ccc(C(=O)N2CCC(c3ccc(NC(=O)CCCn4ccnc4C)cc3)CC2)c1Cl.
What is the InChIKey of N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide?
The InChIKey is DUUJBUXZRBBIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2/c1-18-24(28)10-9-23(26(18)29)27(35)33-15-11-21(12-16-33)20-5-7-22(8-6-20)31-25(34)4-3-14-32-17-13-30-19(32)2/h5-10,13,17,21H,3-4,11-12,14-16H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide?
N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide has a molecular weight of 513.47 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,4-dichloro-3-methylbenzoyl)piperidin-4-yl]phenyl]-4-(2-methylimidazol-1-yl)butanamide is sourced from PubChem (CID 171681156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).