N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide

C27H29F3N6O4 — CID 25167711

IUPACN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H29F3N6O4/c28-27(29,30)40-23-9-5-4-8-20(23)16-32-26-33-17-22(36(38)39)25(35-26)31-15-19-10-12-21(13-11-19)34-24(37)14-18-6-2-1-3-7-18/h1-9,17,19,21H,10-16H2,(H,34,37)(H2,31,32,33,35)
InChIKeyZMQFENSXRFPALG-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.23
Rot. Bonds11

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide (PubChem CID 25167711) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide
PubChem CID25167711
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H29F3N6O4/c28-27(29,30)40-23-9-5-4-8-20(23)16-32-26-33-17-22(36(38)39)25(35-26)31-15-19-10-12-21(13-11-19)34-24(37)14-18-6-2-1-3-7-18/h1-9,17,19,21H,10-16H2,(H,34,37)(H2,31,32,33,35)
InChIKeyZMQFENSXRFPALG-UHFFFAOYSA-N
XLogP5.23
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide?
The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide (CID 25167711) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide?
The InChIKey is ZMQFENSXRFPALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c28-27(29,30)40-23-9-5-4-8-20(23)16-32-26-33-17-22(36(38)39)25(35-26)31-15-19-10-12-21(13-11-19)34-24(37)14-18-6-2-1-3-7-18/h1-9,17,19,21H,10-16H2,(H,34,37)(H2,31,32,33,35).
What are the key properties of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide?
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide has a molecular weight of 558.56 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide is sourced from PubChem (CID 25167711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).