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

C29H41Cl2F2N3O4 — CID 143648327

IUPACN-[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
SMILESCC(C)(C)C.O=CNCCCC(CO)CO.O=CNc1cc(Cl)c(F)cc1[C@@H]1CNC[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C17H14Cl2F2N2O.C7H15NO3.C5H12/c18-13-3-1-2-9(17(13)21)11-6-22-7-12(11)10-4-15(20)14(19)5-16(10)23-8-24;9-4-7(5-10)2-1-3-8-6-11;1-5(2,3)4/h1-5,8,11-12,22H,6-7H2,(H,23,24);6-7,9-10H,1-5H2,(H,8,11);1-4H3/t11-,12+;;/m1../s1
InChIKeyQPXRGXILKDCXSJ-QBKBNCOFSA-N
MW604.57 g/mol
LogP5.48
Rot. Bonds11

About 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

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 (PubChem CID 143648327) has the molecular formula C29H41Cl2F2N3O4 and a molecular weight of 604.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143648327
Molecular FormulaC29H41Cl2F2N3O4
Molecular Weight604.57 g/mol
Exact Mass603.24
IUPAC NameN-[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
SMILESCC(C)(C)C.O=CNCCCC(CO)CO.O=CNc1cc(Cl)c(F)cc1[C@@H]1CNC[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C17H14Cl2F2N2O.C7H15NO3.C5H12/c18-13-3-1-2-9(17(13)21)11-6-22-7-12(11)10-4-15(20)14(19)5-16(10)23-8-24;9-4-7(5-10)2-1-3-8-6-11;1-5(2,3)4/h1-5,8,11-12,22H,6-7H2,(H,23,24);6-7,9-10H,1-5H2,(H,8,11);1-4H3/t11-,12+;;/m1../s1
InChIKeyQPXRGXILKDCXSJ-QBKBNCOFSA-N
XLogP5.48
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 55.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide
CID 143648442
N-[5-chloro-2-[(4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide
CID 143648501
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-[(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-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide
CID 143648513
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
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
N-[5-chloro-2-[[2-(3-chloro-2-fluorophenyl)propylamino]methyl]-4-fluorophenyl]formamide;2,2-dimethylpropane;ethane;N-(2-piperidin-1-ylethyl)formamide
CID 143284571
(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 118680361
3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine
CID 130874669
(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-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide
CID 143284566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C.O=CNCCCC(CO)CO.O=CNc1cc(Cl)c(F)cc1[C@@H]1CNC[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of 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?
The InChIKey is QPXRGXILKDCXSJ-QBKBNCOFSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O.C7H15NO3.C5H12/c18-13-3-1-2-9(17(13)21)11-6-22-7-12(11)10-4-15(20)14(19)5-16(10)23-8-24;9-4-7(5-10)2-1-3-8-6-11;1-5(2,3)4/h1-5,8,11-12,22H,6-7H2,(H,23,24);6-7,9-10H,1-5H2,(H,8,11);1-4H3/t11-,12+;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 604.57 g/mol, XLogP of 5.48, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143648327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).