(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide

C22H21ClF6N4O3 — CID 168511532

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF6N4O3/c1-20(14-10-30-12-31-11-14,19(35)32-15-6-8-36-9-7-15)33(18(34)17(23)24)16-4-2-13(3-5-16)21(25,26)22(27,28)29/h2-5,10-12,15,17H,6-9H2,1H3,(H,32,35)/t17-,20+/m0/s1
InChIKeyYCMYBOJQCNTZPS-FXAWDEMLSA-N
MW538.88 g/mol
LogP4.21
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511532) has the molecular formula C22H21ClF6N4O3 and a molecular weight of 538.88 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511532
Molecular FormulaC22H21ClF6N4O3
Molecular Weight538.88 g/mol
Exact Mass538.12
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF6N4O3/c1-20(14-10-30-12-31-11-14,19(35)32-15-6-8-36-9-7-15)33(18(34)17(23)24)16-4-2-13(3-5-16)21(25,26)22(27,28)29/h2-5,10-12,15,17H,6-9H2,1H3,(H,32,35)/t17-,20+/m0/s1
InChIKeyYCMYBOJQCNTZPS-FXAWDEMLSA-N
XLogP4.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide with MolForge

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Related Compounds

WO2021219089, INSCoV-600L
CID 162533785
WO2021219089, INSCoV-601L
CID 162533828
US11731944, Example 22a
CID 168511474
US11731944, Example 23b
CID 168511477
US11731944, Example 28a
CID 168511482
US11731944, Example 29a
CID 168511484
US11731944, Example 33a
CID 168511488
US11731944, Example 33b
CID 168511489
US11731944, Example 34a
CID 168511490
US11731944, Example 101a
CID 168511519
US11731944, Example 106a
CID 168511528
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-lambda6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide
CID 171356333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (CID 168511532) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is C[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is YCMYBOJQCNTZPS-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H21ClF6N4O3/c1-20(14-10-30-12-31-11-14,19(35)32-15-6-8-36-9-7-15)33(18(34)17(23)24)16-4-2-13(3-5-16)21(25,26)22(27,28)29/h2-5,10-12,15,17H,6-9H2,1H3,(H,32,35)/t17-,20+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 538.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,1,2,2,2-pentafluoroethyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).