N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C27H32F3N3O2 — CID 67483947

IUPACN-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(CC1CCCCC1)c1ccccc1C#N
InChIInChI=1S/C27H32F3N3O2/c1-18(23(15-19-9-5-4-6-10-19)22-12-8-7-11-20(22)16-31)33-25(34)26(2,3)35-24-14-13-21(17-32-24)27(28,29)30/h7-8,11-14,17-19,23H,4-6,9-10,15H2,1-3H3,(H,33,34)
InChIKeyRPKBFUKFUAMNHN-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.39
Rot. Bonds8

About N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 67483947) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID67483947
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC NameN-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(CC1CCCCC1)c1ccccc1C#N
InChIInChI=1S/C27H32F3N3O2/c1-18(23(15-19-9-5-4-6-10-19)22-12-8-7-11-20(22)16-31)33-25(34)26(2,3)35-24-14-13-21(17-32-24)27(28,29)30/h7-8,11-14,17-19,23H,4-6,9-10,15H2,1-3H3,(H,33,34)
InChIKeyRPKBFUKFUAMNHN-UHFFFAOYSA-N
XLogP6.39
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 67483947) is N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(CC1CCCCC1)c1ccccc1C#N.
What is the InChIKey of N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is RPKBFUKFUAMNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-18(23(15-19-9-5-4-6-10-19)22-12-8-7-11-20(22)16-31)33-25(34)26(2,3)35-24-14-13-21(17-32-24)27(28,29)30/h7-8,11-14,17-19,23H,4-6,9-10,15H2,1-3H3,(H,33,34).
What are the key properties of N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 487.57 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanophenyl)-4-cyclohexylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 67483947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).