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

C31H46Cl2F2N4O3 — CID 143648451

IUPACN-[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
SMILESC/C=C\C=C(Cl)/C(F)=C/[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC=O.CC(C)(C)C.O=CNCCN1CCC(O)CC1
InChIInChI=1S/C18H18Cl2F2N2O.C8H16N2O2.C5H12/c1-2-3-4-14(19)16(21)5-11-8-23-9-13(11)12-6-17(22)15(20)7-18(12)24-10-25;11-7-9-3-6-10-4-1-8(12)2-5-10;1-5(2,3)4/h2-7,10-11,13,23H,8-9H2,1H3,(H,24,25);7-8,12H,1-6H2,(H,9,11);1-4H3/b3-2-,14-4+,16-5-;;/t11-,13+;;/m0../s1
InChIKeyUTOGBTBSFUMJGR-KAADCTOGSA-N
MW631.64 g/mol
LogP6.14
Rot. Bonds10

About 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

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 (PubChem CID 143648451) has the molecular formula C31H46Cl2F2N4O3 and a molecular weight of 631.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143648451
Molecular FormulaC31H46Cl2F2N4O3
Molecular Weight631.64 g/mol
Exact Mass630.29
IUPAC NameN-[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
SMILESC/C=C\C=C(Cl)/C(F)=C/[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC=O.CC(C)(C)C.O=CNCCN1CCC(O)CC1
InChIInChI=1S/C18H18Cl2F2N2O.C8H16N2O2.C5H12/c1-2-3-4-14(19)16(21)5-11-8-23-9-13(11)12-6-17(22)15(20)7-18(12)24-10-25;11-7-9-3-6-10-4-1-8(12)2-5-10;1-5(2,3)4/h2-7,10-11,13,23H,8-9H2,1H3,(H,24,25);7-8,12H,1-6H2,(H,9,11);1-4H3/b3-2-,14-4+,16-5-;;/t11-,13+;;/m0../s1
InChIKeyUTOGBTBSFUMJGR-KAADCTOGSA-N
XLogP6.14
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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-[(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-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide
CID 143648555
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-[5-chloro-2-[(4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide
CID 143648501
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
N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene
CID 143284536
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide
CID 143648403
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
(E)-3-(3-chloro-5-fluorophenyl)-N-[[1-(2-formamidoethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 134422896

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C(Cl)/C(F)=C/[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC=O.CC(C)(C)C.O=CNCCN1CCC(O)CC1.
What is the InChIKey of 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?
The InChIKey is UTOGBTBSFUMJGR-KAADCTOGSA-N. The full InChI is InChI=1S/C18H18Cl2F2N2O.C8H16N2O2.C5H12/c1-2-3-4-14(19)16(21)5-11-8-23-9-13(11)12-6-17(22)15(20)7-18(12)24-10-25;11-7-9-3-6-10-4-1-8(12)2-5-10;1-5(2,3)4/h2-7,10-11,13,23H,8-9H2,1H3,(H,24,25);7-8,12H,1-6H2,(H,9,11);1-4H3/b3-2-,14-4+,16-5-;;/t11-,13+;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 631.64 g/mol, XLogP of 6.14, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143648451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).