N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide

C22H19ClF2N4O4 — CID 118195281

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H19ClF2N4O4/c23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-18(29-10-19(30)20(31)11-29)17(7-13)14-8-26-12-27-9-14/h1-9,12,19-20,30-31H,10-11H2,(H,28,32)/t19-,20-/m0/s1
InChIKeyPCIILKPGWCOWJP-PMACEKPBSA-N
MW476.87 g/mol
LogP3.11
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide (PubChem CID 118195281) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide
PubChem CID118195281
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H19ClF2N4O4/c23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-18(29-10-19(30)20(31)11-29)17(7-13)14-8-26-12-27-9-14/h1-9,12,19-20,30-31H,10-11H2,(H,28,32)/t19-,20-/m0/s1
InChIKeyPCIILKPGWCOWJP-PMACEKPBSA-N
XLogP3.11
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide (CID 118195281) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide?
The InChIKey is PCIILKPGWCOWJP-PMACEKPBSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-18(29-10-19(30)20(31)11-29)17(7-13)14-8-26-12-27-9-14/h1-9,12,19-20,30-31H,10-11H2,(H,28,32)/t19-,20-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylbenzamide has a molecular weight of 476.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 118195281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).