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

C30H44Cl2F2N4O3 — CID 143648548

IUPACN-[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
SMILESC=C/C(Cl)=C(F)\C=C/C[C@H]1CNCC1c1cc(F)c(Cl)cc1NC=O.CC(C)(C)C.O=CNCCN1CCC(O)C1
InChIInChI=1S/C18H18Cl2F2N2O.C7H14N2O2.C5H12/c1-2-14(19)16(21)5-3-4-11-8-23-9-13(11)12-6-17(22)15(20)7-18(12)24-10-25;10-6-8-2-4-9-3-1-7(11)5-9;1-5(2,3)4/h2-3,5-7,10-11,13,23H,1,4,8-9H2,(H,24,25);6-7,11H,1-5H2,(H,8,10);1-4H3/b5-3-,16-14-;;/t11-,13?;;/m0../s1
InChIKeyDTJSBGPCIKVCPJ-OAHFCRBASA-N
MW617.61 g/mol
LogP5.75
Rot. Bonds11

About 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

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 (PubChem CID 143648548) has the molecular formula C30H44Cl2F2N4O3 and a molecular weight of 617.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143648548
Molecular FormulaC30H44Cl2F2N4O3
Molecular Weight617.61 g/mol
Exact Mass616.28
IUPAC NameN-[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
SMILESC=C/C(Cl)=C(F)\C=C/C[C@H]1CNCC1c1cc(F)c(Cl)cc1NC=O.CC(C)(C)C.O=CNCCN1CCC(O)C1
InChIInChI=1S/C18H18Cl2F2N2O.C7H14N2O2.C5H12/c1-2-14(19)16(21)5-3-4-11-8-23-9-13(11)12-6-17(22)15(20)7-18(12)24-10-25;10-6-8-2-4-9-3-1-7(11)5-9;1-5(2,3)4/h2-3,5-7,10-11,13,23H,1,4,8-9H2,(H,24,25);6-7,11H,1-5H2,(H,8,10);1-4H3/b5-3-,16-14-;;/t11-,13?;;/m0../s1
InChIKeyDTJSBGPCIKVCPJ-OAHFCRBASA-N
XLogP5.75
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(Cl)=C(F)\C=C/C[C@H]1CNCC1c1cc(F)c(Cl)cc1NC=O.CC(C)(C)C.O=CNCCN1CCC(O)C1.
What is the InChIKey of 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?
The InChIKey is DTJSBGPCIKVCPJ-OAHFCRBASA-N. The full InChI is InChI=1S/C18H18Cl2F2N2O.C7H14N2O2.C5H12/c1-2-14(19)16(21)5-3-4-11-8-23-9-13(11)12-6-17(22)15(20)7-18(12)24-10-25;10-6-8-2-4-9-3-1-7(11)5-9;1-5(2,3)4/h2-3,5-7,10-11,13,23H,1,4,8-9H2,(H,24,25);6-7,11H,1-5H2,(H,8,10);1-4H3/b5-3-,16-14-;;/t11-,13?;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 617.61 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143648548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).