3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide

C27H43N3O2 — CID 1056160

IUPAC3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
SMILESC[C@@H](CC(=O)N1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2)CC1)CC(C)(C)C
InChIInChI=1S/C27H43N3O2/c1-21(20-27(2,3)4)19-26(32)30-17-15-29(16-18-30)24-12-10-23(11-13-24)28-25(31)14-9-22-7-5-6-8-22/h10-13,21-22H,5-9,14-20H2,1-4H3,(H,28,31)/t21-/m0/s1
InChIKeyWRZIIYWKZSRGTD-NRFANRHFSA-N
MW441.66 g/mol
LogP5.71
Rot. Bonds8

About 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide

3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide (PubChem CID 1056160) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
PubChem CID1056160
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
SMILESC[C@@H](CC(=O)N1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2)CC1)CC(C)(C)C
InChIInChI=1S/C27H43N3O2/c1-21(20-27(2,3)4)19-26(32)30-17-15-29(16-18-30)24-12-10-23(11-13-24)28-25(31)14-9-22-7-5-6-8-22/h10-13,21-22H,5-9,14-20H2,1-4H3,(H,28,31)/t21-/m0/s1
InChIKeyWRZIIYWKZSRGTD-NRFANRHFSA-N
XLogP5.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]pentanamide
CID 3428512
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
CID 5128882
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
4-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 5205904
ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
CID 3578516
3-cyclohexyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7409256
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1056019

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide (CID 1056160) is 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide is C[C@@H](CC(=O)N1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2)CC1)CC(C)(C)C.
What is the InChIKey of 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide?
The InChIKey is WRZIIYWKZSRGTD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-21(20-27(2,3)4)19-26(32)30-17-15-29(16-18-30)24-12-10-23(11-13-24)28-25(31)14-9-22-7-5-6-8-22/h10-13,21-22H,5-9,14-20H2,1-4H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide?
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide has a molecular weight of 441.66 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 1056160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).