(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C23H21ClF3N5O3 — CID 162533740

IUPAC(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)[C@@H](F)Cl)c1ccc(-c2ccno2)cc1
InChIInChI=1S/C23H21ClF3N5O3/c24-20(25)22(34)32(17-3-1-14(2-4-17)18-7-10-30-35-18)19(15-11-28-13-29-12-15)21(33)31-16-5-8-23(26,27)9-6-16/h1-4,7,10-13,16,19-20H,5-6,8-9H2,(H,31,33)/t19-,20-/m1/s1
InChIKeyAXOSYDUPSLYKSA-WOJBJXKFSA-N
MW507.90 g/mol
LogP4.43
Rot. Bonds7

About (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533740) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533740
Molecular FormulaC23H21ClF3N5O3
Molecular Weight507.90 g/mol
Exact Mass507.13
IUPAC Name(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)[C@@H](F)Cl)c1ccc(-c2ccno2)cc1
InChIInChI=1S/C23H21ClF3N5O3/c24-20(25)22(34)32(17-3-1-14(2-4-17)18-7-10-30-35-18)19(15-11-28-13-29-12-15)21(33)31-16-5-8-23(26,27)9-6-16/h1-4,7,10-13,16,19-20H,5-6,8-9H2,(H,31,33)/t19-,20-/m1/s1
InChIKeyAXOSYDUPSLYKSA-WOJBJXKFSA-N
XLogP4.43
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533740) is (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)[C@@H](F)Cl)c1ccc(-c2ccno2)cc1.
What is the InChIKey of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is AXOSYDUPSLYKSA-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c24-20(25)22(34)32(17-3-1-14(2-4-17)18-7-10-30-35-18)19(15-11-28-13-29-12-15)21(33)31-16-5-8-23(26,27)9-6-16/h1-4,7,10-13,16,19-20H,5-6,8-9H2,(H,31,33)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 507.90 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).