(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C22H18ClF6N5O3 — CID 162533684

IUPAC(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESN#Cc1cc(OC(F)(F)F)ccc1N(C(=O)[C@@H](F)Cl)[C@@H](C(=O)NC1CCC(F)(F)CC1)c1cncnc1
InChIInChI=1S/C22H18ClF6N5O3/c23-18(24)20(36)34(16-2-1-15(7-12(16)8-30)37-22(27,28)29)17(13-9-31-11-32-10-13)19(35)33-14-3-5-21(25,26)6-4-14/h1-2,7,9-11,14,17-18H,3-6H2,(H,33,35)/t17-,18-/m1/s1
InChIKeyJRVCBRPUQMVTGJ-QZTJIDSGSA-N
MW549.86 g/mol
LogP4.55
Rot. Bonds7

About (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533684) has the molecular formula C22H18ClF6N5O3 and a molecular weight of 549.86 g/mol. Its IUPAC name is (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533684
Molecular FormulaC22H18ClF6N5O3
Molecular Weight549.86 g/mol
Exact Mass549.10
IUPAC Name(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESN#Cc1cc(OC(F)(F)F)ccc1N(C(=O)[C@@H](F)Cl)[C@@H](C(=O)NC1CCC(F)(F)CC1)c1cncnc1
InChIInChI=1S/C22H18ClF6N5O3/c23-18(24)20(36)34(16-2-1-15(7-12(16)8-30)37-22(27,28)29)17(13-9-31-11-32-10-13)19(35)33-14-3-5-21(25,26)6-4-14/h1-2,7,9-11,14,17-18H,3-6H2,(H,33,35)/t17-,18-/m1/s1
InChIKeyJRVCBRPUQMVTGJ-QZTJIDSGSA-N
XLogP4.55
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533684) is (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is N#Cc1cc(OC(F)(F)F)ccc1N(C(=O)[C@@H](F)Cl)[C@@H](C(=O)NC1CCC(F)(F)CC1)c1cncnc1.
What is the InChIKey of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is JRVCBRPUQMVTGJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H18ClF6N5O3/c23-18(24)20(36)34(16-2-1-15(7-12(16)8-30)37-22(27,28)29)17(13-9-31-11-32-10-13)19(35)33-14-3-5-21(25,26)6-4-14/h1-2,7,9-11,14,17-18H,3-6H2,(H,33,35)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
(2R)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 549.86 g/mol, XLogP of 4.55, 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]-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).