N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide

C19H21ClF2N2O — CID 143648382

IUPACN-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide
SMILESC=C(F)/C(C)=C\C=C/C[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC=O
InChIInChI=1S/C19H21ClF2N2O/c1-12(13(2)21)5-3-4-6-14-9-23-10-16(14)15-7-18(22)17(20)8-19(15)24-11-25/h3-5,7-8,11,14,16,23H,2,6,9-10H2,1H3,(H,24,25)/b4-3-,12-5-/t14-,16+/m0/s1
InChIKeyLNPIJRVFFPTAJF-ARCKXFTGSA-N
MW366.84 g/mol
LogP4.73
Rot. Bonds7

About N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide

N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide (PubChem CID 143648382) has the molecular formula C19H21ClF2N2O and a molecular weight of 366.84 g/mol. Its IUPAC name is N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide
PubChem CID143648382
Molecular FormulaC19H21ClF2N2O
Molecular Weight366.84 g/mol
Exact Mass366.13
IUPAC NameN-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide
SMILESC=C(F)/C(C)=C\C=C/C[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC=O
InChIInChI=1S/C19H21ClF2N2O/c1-12(13(2)21)5-3-4-6-14-9-23-10-16(14)15-7-18(22)17(20)8-19(15)24-11-25/h3-5,7-8,11,14,16,23H,2,6,9-10H2,1H3,(H,24,25)/b4-3-,12-5-/t14-,16+/m0/s1
InChIKeyLNPIJRVFFPTAJF-ARCKXFTGSA-N
XLogP4.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide?
The IUPAC name of 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) is N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide.
What is the SMILES notation for N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide?
The canonical SMILES for N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide is C=C(F)/C(C)=C\C=C/C[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC=O.
What is the InChIKey of N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide?
The InChIKey is LNPIJRVFFPTAJF-ARCKXFTGSA-N. The full InChI is InChI=1S/C19H21ClF2N2O/c1-12(13(2)21)5-3-4-6-14-9-23-10-16(14)15-7-18(22)17(20)8-19(15)24-11-25/h3-5,7-8,11,14,16,23H,2,6,9-10H2,1H3,(H,24,25)/b4-3-,12-5-/t14-,16+/m0/s1.
What are the key properties of N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide?
N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide has a molecular weight of 366.84 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide is sourced from PubChem (CID 143648382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).