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

C21H19ClF2N4O3 — CID 72544442

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O3/c22-21(23,24)31-16-4-2-14(3-5-16)26-20(30)13-1-6-19(28-10-8-15(29)12-28)17(11-13)18-7-9-25-27-18/h1-7,9,11,15,29H,8,10,12H2,(H,25,27)(H,26,30)/t15-/m1/s1
InChIKeyBMIYDVXCUOVCPV-OAHLLOKOSA-N
MW448.86 g/mol
LogP4.07
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 72544442) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID72544442
Molecular FormulaC21H19ClF2N4O3
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O3/c22-21(23,24)31-16-4-2-14(3-5-16)26-20(30)13-1-6-19(28-10-8-15(29)12-28)17(11-13)18-7-9-25-27-18/h1-7,9,11,15,29H,8,10,12H2,(H,25,27)(H,26,30)/t15-/m1/s1
InChIKeyBMIYDVXCUOVCPV-OAHLLOKOSA-N
XLogP4.07
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.07
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]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide (CID 72544442) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is BMIYDVXCUOVCPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/c22-21(23,24)31-16-4-2-14(3-5-16)26-20(30)13-1-6-19(28-10-8-15(29)12-28)17(11-13)18-7-9-25-27-18/h1-7,9,11,15,29H,8,10,12H2,(H,25,27)(H,26,30)/t15-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 448.86 g/mol, XLogP of 4.07, 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]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 72544442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).