2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C33H34F4N4O — CID 20608942

IUPAC2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(N(C)CC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C33H34F4N4O/c1-38-26-7-5-6-24(20-26)23-10-12-25(13-11-23)32(16-18-41(19-17-32)28-8-3-4-9-28)40(2)22-31(42)39-27-14-15-30(34)29(21-27)33(35,36)37/h5-7,10-15,20-21,28H,3-4,8-9,16-19,22H2,2H3,(H,39,42)
InChIKeyZENRXTNOGLFVHT-UHFFFAOYSA-N
MW578.65 g/mol
LogP7.87
Rot. Bonds7

About 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 20608942) has the molecular formula C33H34F4N4O and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID20608942
Molecular FormulaC33H34F4N4O
Molecular Weight578.65 g/mol
Exact Mass578.27
IUPAC Name2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(N(C)CC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C33H34F4N4O/c1-38-26-7-5-6-24(20-26)23-10-12-25(13-11-23)32(16-18-41(19-17-32)28-8-3-4-9-28)40(2)22-31(42)39-27-14-15-30(34)29(21-27)33(35,36)37/h5-7,10-15,20-21,28H,3-4,8-9,16-19,22H2,2H3,(H,39,42)
InChIKeyZENRXTNOGLFVHT-UHFFFAOYSA-N
XLogP7.87
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane
CID 90913583
2-[[4-[4-(3-acetylphenyl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10311847
N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]amino]acetamide
CID 10218194
2-[[4-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10175007
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10120125
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603
tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
CID 20609031
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 24883189
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(4-isocyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(4-oxobutyl)urea
CID 59681333
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-phenylcyclohex-3-en-1-yl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 162549656

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 20608942) is 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is [C-]#[N+]c1cccc(-c2ccc(C3(N(C)CC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZENRXTNOGLFVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N4O/c1-38-26-7-5-6-24(20-26)23-10-12-25(13-11-23)32(16-18-41(19-17-32)28-8-3-4-9-28)40(2)22-31(42)39-27-14-15-30(34)29(21-27)33(35,36)37/h5-7,10-15,20-21,28H,3-4,8-9,16-19,22H2,2H3,(H,39,42).
What are the key properties of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 578.65 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20608942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).