N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide

C28H39Cl2F2N3O3 — CID 143648442

IUPACN-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide
SMILESCC(C)(C)C.O=CNCCCCCO.O=CNc1cc(Cl)c(F)cc1C1CNC[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14Cl2F2N2O.C6H13NO2.C5H12/c18-13-3-9(1-2-15(13)20)11-6-22-7-12(11)10-4-16(21)14(19)5-17(10)23-8-24;8-5-3-1-2-4-7-6-9;1-5(2,3)4/h1-5,8,11-12,22H,6-7H2,(H,23,24);6,8H,1-5H2,(H,7,9);1-4H3/t11-,12?;;/m1../s1
InChIKeySZGWXFLHLWSGBL-HLQRPDAISA-N
MW574.54 g/mol
LogP6.26
Rot. Bonds10

About N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide

N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide (PubChem CID 143648442) has the molecular formula C28H39Cl2F2N3O3 and a molecular weight of 574.54 g/mol. Its IUPAC name is N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide
PubChem CID143648442
Molecular FormulaC28H39Cl2F2N3O3
Molecular Weight574.54 g/mol
Exact Mass573.23
IUPAC NameN-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide
SMILESCC(C)(C)C.O=CNCCCCCO.O=CNc1cc(Cl)c(F)cc1C1CNC[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14Cl2F2N2O.C6H13NO2.C5H12/c18-13-3-9(1-2-15(13)20)11-6-22-7-12(11)10-4-16(21)14(19)5-17(10)23-8-24;8-5-3-1-2-4-7-6-9;1-5(2,3)4/h1-5,8,11-12,22H,6-7H2,(H,23,24);6,8H,1-5H2,(H,7,9);1-4H3/t11-,12?;;/m1../s1
InChIKeySZGWXFLHLWSGBL-HLQRPDAISA-N
XLogP6.26
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide
CID 143648555
N-[5-chloro-2-[(3R,4S)-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[5-hydroxy-4-(hydroxymethyl)pentyl]formamide
CID 143648327
N-[5-chloro-2-[(4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide
CID 143648501
N-[5-chloro-2-[(3R,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[2-(4-hydroxypiperidin-1-yl)ethyl]formamide
CID 143648451
N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide
CID 143648382
(2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide
CID 89059076
N-[5-chloro-2-[(4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide
CID 143648548
5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde
CID 143648486
4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
2,4-dichloro-5-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899579
N-[[2-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 81166279
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide?
The IUPAC name of N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide (CID 143648442) is N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide.
What is the SMILES notation for N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide?
The canonical SMILES for N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide is CC(C)(C)C.O=CNCCCCCO.O=CNc1cc(Cl)c(F)cc1C1CNC[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide?
The InChIKey is SZGWXFLHLWSGBL-HLQRPDAISA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O.C6H13NO2.C5H12/c18-13-3-9(1-2-15(13)20)11-6-22-7-12(11)10-4-16(21)14(19)5-17(10)23-8-24;8-5-3-1-2-4-7-6-9;1-5(2,3)4/h1-5,8,11-12,22H,6-7H2,(H,23,24);6,8H,1-5H2,(H,7,9);1-4H3/t11-,12?;;/m1../s1.
What are the key properties of N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide?
N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide has a molecular weight of 574.54 g/mol, XLogP of 6.26, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide is sourced from PubChem (CID 143648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).