N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide

C21H18ClF3N4O3 — CID 72544218

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1
InChIInChI=1S/C21H18ClF3N4O3/c22-21(24,25)32-15-4-2-13(3-5-15)27-20(31)12-1-6-18(29-8-7-14(30)11-29)16(9-12)19-17(23)10-26-28-19/h1-6,9-10,14,30H,7-8,11H2,(H,26,28)(H,27,31)/t14-/m1/s1
InChIKeyXFHOXKYPYFGBCJ-CQSZACIVSA-N
MW466.85 g/mol
LogP4.21
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide

N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide (PubChem CID 72544218) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide
PubChem CID72544218
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1
InChIInChI=1S/C21H18ClF3N4O3/c22-21(24,25)32-15-4-2-13(3-5-15)27-20(31)12-1-6-18(29-8-7-14(30)11-29)16(9-12)19-17(23)10-26-28-19/h1-6,9-10,14,30H,7-8,11H2,(H,26,28)(H,27,31)/t14-/m1/s1
InChIKeyXFHOXKYPYFGBCJ-CQSZACIVSA-N
XLogP4.21
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide (CID 72544218) is N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide?
The InChIKey is XFHOXKYPYFGBCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c22-21(24,25)32-15-4-2-13(3-5-15)27-20(31)12-1-6-18(29-8-7-14(30)11-29)16(9-12)19-17(23)10-26-28-19/h1-6,9-10,14,30H,7-8,11H2,(H,26,28)(H,27,31)/t14-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide has a molecular weight of 466.85 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide is sourced from PubChem (CID 72544218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).