(2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide

C33H43ClFN3O — CID 118116566

IUPAC(2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide
SMILESCCCCCCCCCCCCCC[C@](Nc1cncc(-c2cc(Cl)ccc2F)c1)(C(N)=O)c1ccccc1
InChIInChI=1S/C33H43ClFN3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-33(32(36)39,27-17-14-13-15-18-27)38-29-22-26(24-37-25-29)30-23-28(34)19-20-31(30)35/h13-15,17-20,22-25,38H,2-12,16,21H2,1H3,(H2,36,39)/t33-/m1/s1
InChIKeyQVFWGSOAWOQLRG-MGBGTMOVSA-N
MW552.18 g/mol
LogP9.43
Rot. Bonds18

About (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide

(2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide (PubChem CID 118116566) has the molecular formula C33H43ClFN3O and a molecular weight of 552.18 g/mol. Its IUPAC name is (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide
PubChem CID118116566
Molecular FormulaC33H43ClFN3O
Molecular Weight552.18 g/mol
Exact Mass551.31
IUPAC Name(2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide
SMILESCCCCCCCCCCCCCC[C@](Nc1cncc(-c2cc(Cl)ccc2F)c1)(C(N)=O)c1ccccc1
InChIInChI=1S/C33H43ClFN3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-33(32(36)39,27-17-14-13-15-18-27)38-29-22-26(24-37-25-29)30-23-28(34)19-20-31(30)35/h13-15,17-20,22-25,38H,2-12,16,21H2,1H3,(H2,36,39)/t33-/m1/s1
InChIKeyQVFWGSOAWOQLRG-MGBGTMOVSA-N
XLogP9.43
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.18
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-2-phenylbutanamide
CID 60991020
2-[[5-(2-fluoro-5-methoxyphenyl)-3-pyridinyl]amino]-2-phenylacetamide
CID 73331071
2-bromo-2-phenylheptanamide
CID 57012582
2-[[5-(2,5-difluorophenyl)-3-pyridinyl]amino]-2-(2-methylphenyl)acetamide
CID 141394728
2-phenyl-2-propan-2-yloctanamide
CID 141169465
2-(4-chloroanilino)-2-(3-fluorophenyl)propanamide
CID 60991447
4-butylsulfanyl-2-phenyl-2-(propylamino)butanamide
CID 116694445
2-(3-chlorophenyl)-2-(ethylamino)butanamide
CID 60786890
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea
CID 143473111
4-N-[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2-N-cyclopropylpyridine-2,4-dicarboxamide
CID 141452915
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide?
The IUPAC name of (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide (CID 118116566) is (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide.
What is the SMILES notation for (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide?
The canonical SMILES for (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide is CCCCCCCCCCCCCC[C@](Nc1cncc(-c2cc(Cl)ccc2F)c1)(C(N)=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide?
The InChIKey is QVFWGSOAWOQLRG-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H43ClFN3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-33(32(36)39,27-17-14-13-15-18-27)38-29-22-26(24-37-25-29)30-23-28(34)19-20-31(30)35/h13-15,17-20,22-25,38H,2-12,16,21H2,1H3,(H2,36,39)/t33-/m1/s1.
What are the key properties of (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide?
(2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide has a molecular weight of 552.18 g/mol, XLogP of 9.43, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(5-chloro-2-fluorophenyl)-3-pyridinyl]amino]-2-phenylhexadecanamide is sourced from PubChem (CID 118116566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).