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

C32H47Cl2F2N3O2 — CID 143648555

IUPACN-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide
SMILESCC(C)(C)C.CC1CCCC1.CCCNC=O.O=CNc1cc(Cl)c(F)cc1[C@@H]1CNC[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14Cl2F2N2O.C6H12.C5H12.C4H9NO/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;1-6-4-2-3-5-6;1-5(2,3)4;1-2-3-5-4-6/h1-5,8,11-12,22H,6-7H2,(H,23,24);6H,2-5H2,1H3;1-4H3;4H,2-3H2,1H3,(H,5,6)/t11-,12+;;;/m1.../s1
InChIKeyZMZXTCVHBONZGU-GDGSLZPISA-N
MW614.65 g/mol
LogP8.70
Rot. Bonds7

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

N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide (PubChem CID 143648555) has the molecular formula C32H47Cl2F2N3O2 and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide
PubChem CID143648555
Molecular FormulaC32H47Cl2F2N3O2
Molecular Weight614.65 g/mol
Exact Mass613.30
IUPAC NameN-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide
SMILESCC(C)(C)C.CC1CCCC1.CCCNC=O.O=CNc1cc(Cl)c(F)cc1[C@@H]1CNC[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14Cl2F2N2O.C6H12.C5H12.C4H9NO/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;1-6-4-2-3-5-6;1-5(2,3)4;1-2-3-5-4-6/h1-5,8,11-12,22H,6-7H2,(H,23,24);6H,2-5H2,1H3;1-4H3;4H,2-3H2,1H3,(H,5,6)/t11-,12+;;;/m1.../s1
InChIKeyZMZXTCVHBONZGU-GDGSLZPISA-N
XLogP8.70
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[5-hydroxy-4-(hydroxymethyl)pentyl]formamide
CID 143648327
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-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
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
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
4-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 81156956
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
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
4-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)piperidine
CID 79433397

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide?
The IUPAC name of 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) is N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide.
What is the SMILES notation for N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide?
The canonical SMILES for N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide is CC(C)(C)C.CC1CCCC1.CCCNC=O.O=CNc1cc(Cl)c(F)cc1[C@@H]1CNC[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide?
The InChIKey is ZMZXTCVHBONZGU-GDGSLZPISA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O.C6H12.C5H12.C4H9NO/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;1-6-4-2-3-5-6;1-5(2,3)4;1-2-3-5-4-6/h1-5,8,11-12,22H,6-7H2,(H,23,24);6H,2-5H2,1H3;1-4H3;4H,2-3H2,1H3,(H,5,6)/t11-,12+;;;/m1.../s1.
What are the key properties of N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide?
N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide has a molecular weight of 614.65 g/mol, XLogP of 8.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide is sourced from PubChem (CID 143648555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).