N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide

C21H19ClF2N4O4 — CID 118045025

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O4/c22-21(23,24)32-14-4-2-13(3-5-14)26-20(31)12-1-6-17(28-10-18(29)19(30)11-28)15(9-12)16-7-8-25-27-16/h1-9,18-19,29-30H,10-11H2,(H,25,27)(H,26,31)/t18-,19-/m0/s1
InChIKeyYVZSBPMPVDSBSG-OALUTQOASA-N
MW464.86 g/mol
LogP3.04
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 118045025) has the molecular formula C21H19ClF2N4O4 and a molecular weight of 464.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID118045025
Molecular FormulaC21H19ClF2N4O4
Molecular Weight464.86 g/mol
Exact Mass464.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O4/c22-21(23,24)32-14-4-2-13(3-5-14)26-20(31)12-1-6-17(28-10-18(29)19(30)11-28)15(9-12)16-7-8-25-27-16/h1-9,18-19,29-30H,10-11H2,(H,25,27)(H,26,31)/t18-,19-/m0/s1
InChIKeyYVZSBPMPVDSBSG-OALUTQOASA-N
XLogP3.04
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide (CID 118045025) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccn[nH]2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is YVZSBPMPVDSBSG-OALUTQOASA-N. The full InChI is InChI=1S/C21H19ClF2N4O4/c22-21(23,24)32-14-4-2-13(3-5-14)26-20(31)12-1-6-17(28-10-18(29)19(30)11-28)15(9-12)16-7-8-25-27-16/h1-9,18-19,29-30H,10-11H2,(H,25,27)(H,26,31)/t18-,19-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 464.86 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 118045025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).