2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate

C26H34ClF2N3O3 — CID 142387318

IUPAC2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(NC(=O)OC(C)(C)C)CC1.NC(C=O)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClF2NO.C11H22N2O2/c16-13-7-3-11(4-8-13)10-1-5-12(6-2-10)15(17,18)14(19)9-20;1-11(2,3)15-10(14)12-9-5-7-13(4)8-6-9/h1-9,14H,19H2;9H,5-8H2,1-4H3,(H,12,14)
InChIKeyFBVLGLIBBQSIBN-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.23
Rot. Bonds5

About 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate

2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 142387318) has the molecular formula C26H34ClF2N3O3 and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate
PubChem CID142387318
Molecular FormulaC26H34ClF2N3O3
Molecular Weight510.03 g/mol
Exact Mass509.23
IUPAC Name2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(NC(=O)OC(C)(C)C)CC1.NC(C=O)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClF2NO.C11H22N2O2/c16-13-7-3-11(4-8-13)10-1-5-12(6-2-10)15(17,18)14(19)9-20;1-11(2,3)15-10(14)12-9-5-7-13(4)8-6-9/h1-9,14H,19H2;9H,5-8H2,1-4H3,(H,12,14)
InChIKeyFBVLGLIBBQSIBN-UHFFFAOYSA-N
XLogP5.23
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-(3,5-dichlorophenyl)phenyl]-3-oxopropan-2-yl]carbamate
CID 89518851
tert-butyl N-[2-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 22264487
deamino-Phg(4-CF3)-D-Val-Unk
CID 24758522
tert-butyl N-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 53935211
tert-butyl N-[1-[2-(4-chlorophenyl)-2,2-difluoroacetyl]piperidin-4-yl]carbamate
CID 57690420
tert-butyl (3R)-4-[(4-chlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 57741725
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58786500
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58786597
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58786766
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 67299681
N-((1R)-1-[(4-Chlorophenyl)methyl]-2-oxo-2-{4-[2-(trifluoromethyl}phenyl]-piperidyl)ethyl)(tert-butoxy)carboxamide
CID 69151295
tert-butyl N-[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 69295805

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate?
The IUPAC name of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate (CID 142387318) is 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate?
The canonical SMILES for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate is CN1CCC(NC(=O)OC(C)(C)C)CC1.NC(C=O)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate?
The InChIKey is FBVLGLIBBQSIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO.C11H22N2O2/c16-13-7-3-11(4-8-13)10-1-5-12(6-2-10)15(17,18)14(19)9-20;1-11(2,3)15-10(14)12-9-5-7-13(4)8-6-9/h1-9,14H,19H2;9H,5-8H2,1-4H3,(H,12,14).
What are the key properties of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate?
2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 510.03 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 142387318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).